Scaling Factors
Linear regression parameters can be found in the tables below. Each table corresponds to one particular source (reference) for the data contained therein.
Table #1a: 1H and 13C scaling factors for 14 Gas-Phase DFT and Wavefunction methods (G03 or G09)
Table #1b: 1H and 13C scaling factors for 14 Chloroform DFT and Wavefunction methods (G09 - SMD solvation model)
Table #1c: 1H and 13C scaling factors for 14 Chloroform DFT and Wavefunction methods (G03 - CPCM/UAKS solvation model)
Table #1d: 1H and 13C scaling factors for 1 Chloroform DFT method with solvent-optimized geometries (G09 - SMD solvation model)
Table #2: 1H scaling factors for 62 DFT methods (G03, Gas-Phase and Chloroform methods).
Table #3a: 1H scaling factors for 33 DFT methods (G09, Gas-Phase and Toluene methods).
Table #3b: 13C scaling factors for 20 Gas-Phase DFT methods (G09).
Table #4: 1H and 13C scaling factors derived from a set of sesquiterpene lactones (gas-phase, one method)
Table #5 - Acetone: 1H and 13C scaling factors for 10 gas and solvent phase DFT methods in G09
Table #5 - Acetonitrile: 1H and 13C scaling factors for 10 gas and solvent phase DFT methods in G09
Table #5 - Benzene: 1H and 13C scaling factors for 10 gas and solvent phase DFT methods in G09
Table #5 - Chloroform: 1H and 13C scaling factors for 10 gas and solvent phase DFT methods in G09
Table #5 - Dichloromethane: 1H and 13C scaling factors for 10 gas and solvent phase DFT methods in G09
Table #5 - Dimethylsulfoxide: 1H and 13C scaling factors for 10 gas and solvent phase DFT methods in G09
Table #5 - Methanol: 1H and 13C scaling factors for 10 gas and solvent phase DFT methods in G09
Table #5 - Tetrahydrofuran: 1H and 13C scaling factors for 10 gas and solvent phase DFT methods in G09
Table #5 - Toluene: 1H and 13C scaling factors for 10 gas and solvent phase DFT methods in G09
Table #5 - Water: 1H and 13C scaling factors for 10 gas and solvent phase DFT methods in G09
Table #6: 13C scaling factors derived from a set of sesquiterpenes (gas-phase, one method)
Table #7: 1H and 13C scaling factors for 30 DFT functionals combined with three triple-ζ basis sets (G09, Chloroform method).
Table #8: 13C quadratic scaling factors for carbon atoms bearing chlorine, bromine, iodine, and sulfur
Table #9: 11B scaling factors for several DFT functionals
Table #10a: 11B scaling factors using the SMD solvation model
Table #10b: 11B scaling factors using the CPCM solvation model
Table #11a: 15N scaling factors with chloroform solvent
Table #11b: 15N scaling factors with DMSO solvent
Table #1a
Source: Tantillo et al.Tan12a
Databases: Test Set (Rablen et al.Rab99a,Rab09a and Tantillo, et al.Tan12a) was used to generate the factors and Probe Set (Tantillo, et al.Tan12a) was used to test the performance.
Computational Methods: Gas-Phase DFT and Wavefunction methods in G03 or G09.G03a,G09a
G03/G09 Methods |
Scaling Factors |
Performance (RMSD = root mean square deviation (ppm)) |
|||||
Geometry |
NMR |
1H |
13C |
1H Test Set |
1H Probe Set |
13C Test Set |
13C Probe Set |
B3LYP/6-31G(d) |
B3LYP/6-31G(d) |
slope: -0.9957 |
slope: -0.9269 |
RMSD: 0.1870 |
RMSD: 0.1974 |
RMSD: 2.3581 |
RMSD: 3.6561 |
B3LYP/6-31G(d) |
B3LYP/6-31+G(d,p) |
slope: -1.0381 |
slope: -0.9468 |
RMSD: 0.1526 |
RMSD: 0.1920 |
RMSD: 2.3402 |
RMSD: 3.3901 |
B3LYP/6-31+G(d,p) |
B3LYP/6-311+G(2d,p) |
slope: -1.0592 |
slope: -1.0311 |
RMSD: 0.1407 |
RMSD: 0.1831 |
RMSD: 2.0228 |
RMSD: 3.1134 |
B3LYP/6-311+G(2d,p) |
B3LYP/6-311+G(2d,p) |
slope: -1.0593 |
slope: -1.0228 |
RMSD: 0.1458 |
RMSD: 0.1865 |
RMSD: 2.0295 |
RMSD: 3.3146 |
B3LYP/6-31+G(d,p) |
B3LYP/aug-cc-pVDZ |
slope: -1.0590 |
slope: -0.9842 |
RMSD: 0.1340 |
RMSD: 0.1844 |
RMSD: 2.6782 |
RMSD: 3.8015 |
MP2/6-31+G(d,p) |
MP2/6-31+G(d,p) |
slope: -1.0565 |
slope: -0.9077 |
RMSD: 0.2433 |
RMSD: 0.2121 |
RMSD: 3.2265 |
RMSD: 3.8174 |
MP2/6-31+G(d,p) |
MP2/6-311+G(2d,p) |
slope: -1.0735 |
slope: -0.9889 |
RMSD: 0.2184 |
RMSD: 0.2007 |
RMSD: 2.9531 |
RMSD: 3.6766 |
B3LYP/6-31+G(d,p) |
VSXC/aug-cc-pVDZ |
slope: -0.9937 |
slope: -0.9148 |
RMSD: 0.1828 |
RMSD: 0.2190 |
RMSD: 3.0482 |
RMSD: 7.6398 |
B3LYP/6-31+G(d,p) |
WC04/aug-cc-pVDZ |
-- |
slope: -0.9563 |
-- |
-- |
RMSD: 3.0156 |
RMSD: 5.5396 |
B3LYP/6-31+G(d,p) |
WP04/aug-cc-pVDZ |
slope: -1.0321 |
-- |
RMSD: 0.1147 |
RMSD: 0.1506 |
-- |
-- |
B3LYP/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope: -1.0734 |
slope: -1.0306 |
RMSD: 0.1413 |
RMSD: 0.1861 |
RMSD: 1.8015 |
RMSD: 3.0288 |
B3LYP/6-311+G(2d,p) |
mPW1PW91/6-311+G(2d,p) |
slope: -1.0734 |
slope: -1.0226 |
RMSD: 0.1449 |
RMSD: 0.1883 |
RMSD: 1.7909 |
RMSD: 3.2394 |
B3LYP/6-31+G(d,p) |
PBE0/6-311+G(2d,p) |
slope: -1.0756 |
slope: -1.0305 |
RMSD: 0.1442 |
RMSD: 0.1889 |
RMSD: 1.8109 |
RMSD: 3.0267 |
B3LYP/6-311+G(2d,p) |
PBE0/6-311+G(2d,p) |
slope: -1.0757 |
slope: -1.0226 |
RMSD: 0.1479 |
RMSD: 0.1911 |
RMSD: 1.8008 |
RMSD: 3.2328 |
#M062X/6-31G(d) |
M062X/6-31G(d) |
slope:
-1.1082 |
slope:
-1.0591 |
RMSD:
0.2344 |
RMSD: 0.2616 |
RMSD:
3.1659 |
RMSD: 4.8725 |
#M062X/6-31G(d) |
M062X/6-31+G(d,p) |
slope:
-1.1398 |
slope:
-1.0741 |
RMSD:
0.2240 |
RMSD: 0.2808 |
RMSD:
2.8752 |
RMSD: 4.2525 |
#M062X/6-31+G(d,p) |
M062X/6-311+G(2d,p) |
slope:
-1.1556 |
slope:
-1.1491 |
RMSD:
0.2010 |
RMSD: 0.2643 |
RMSD:
3.0884 |
RMSD: 4.537 |
#M062X/6-311+G(2d,p) |
M062X/6-311+G(2d,p) |
slope:
-1.1562 |
slope:
-1.1400 |
RMSD:
0.2016 |
RMSD: 0.2685 |
RMSD:
3.1115 |
RMSD: 4.6834 |
#M062X/6-31G(d) |
M06L/6-31G(d) |
slope:
-0.9909 |
slope:
-0.8512 |
RMSD:
0.1811 |
RMSD: 0.1931 |
RMSD:
2.6992 |
RMSD: 3.9721 |
#M062X/6-31G(d) |
M06L/6-31+G(d,p) |
slope:
-1.0349 |
slope:
-0.8665 |
RMSD:
0.1663 |
RMSD: 0.1898 |
RMSD:
2.6312 |
RMSD: 3.8412 |
#M062X/6-31+G(d,p) |
M06L/6-311+G(2d,p) |
slope:
-1.0459 |
slope:
-0.9295 |
RMSD:
0.1598 |
RMSD: 0.1784 |
RMSD:
2.1260 |
RMSD: 3.2830 |
#M062X/6-311+G(2d,p) |
M06L/6-311+G(2d,p) |
slope:
-1.0480 |
slope:
-0.9245 |
RMSD:
0.1642 |
RMSD: 0.1852 |
RMSD:
2.1428 |
RMSD: 3.3677 |
#M062X/6-31G(d) |
mPW1PW91/6-31G(d) |
slope:
-1.0183 |
slope:
-0.9349 |
RMSD:
0.1887 |
RMSD: 0.1940 |
RMSD:
2.0016 |
RMSD: 3.3139 |
#M062X/6-31G(d) |
mPW1PW91/6-31+G(d,p) |
slope:
-1.0578 |
slope:
-0.9511 |
RMSD:
0.1652 |
RMSD: 0.2003 |
RMSD:
1.8741 |
RMSD: 2.8558 |
#M062X/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope:
-1.0736 |
slope:
-1.0221 |
RMSD:
0.1504 |
RMSD: 0.1872 |
RMSD:
1.8474 |
RMSD: 2.7780 |
#M062X/6-311+G(2d,p) |
mPW1PW91/6-311+G(2d,p) |
slope:
-1.0752 |
slope:
-1.0157 |
RMSD:
0.1535 |
RMSD: 0.1934 |
RMSD:
1.8632 |
RMSD: 2.9222 |
*G03 keyword is nmr=giao (default NMR method) or nmr=csgt as indicated.
WP04 and WC04 are invoked using iop statements and the BLYP functional in G03.
G03 keywords: For WP04, BLYP/BasisSet and iop(3/76=1000001189,3/77=0961409999,3/78=0000109999).
For WC04, use iop(3/76=1000007400,3/77=0999900001,3/78=0000109999).
#int=ultrafine was included in all calculations involving M06 functionals.
Table #1b
Source: Tantillo et al.Tan12a
Databases: Test Set (Rablen et al.Rab99a,Rab09a and Tantillo, et al.Tan12a) was used to generate the factors and Probe Set (Tantillo, et al.Tan12a) was used to test the performance.
Computational Methods: SMD Chloroform Model DFT and Wavefunction methods in G09.G09a
G09 Methods |
Scaling Factors |
Performance (RMSD = root mean square deviation (ppm)) |
|||||
Geometry |
NMR |
1H |
13C |
1H Test Set |
1H Probe Set |
13C Test Set |
13C Probe Set |
B3LYP/6-31G(d) |
B3LYP/6-31G(d) |
slope: -1.0157 |
slope: -0.9449 |
RMSD: 0.1410 |
RMSD: 0.1332 |
RMSD: 2.1479 |
RMSD: 2.7690 |
B3LYP/6-31G(d) |
B3LYP/6-31+G(d,p) |
slope: -1.0591 |
slope: -0.9679 |
RMSD: 0.1227 |
RMSD: 0.1528 |
RMSD: 2.4159 |
RMSD: 2.9441 |
B3LYP/6-31+G(d,p) |
B3LYP/6-311+G(2d,p) |
slope: -1.0784 |
slope: -1.0537 |
RMSD: 0.1113 |
RMSD: 0.1531 |
RMSD: 2.2400 |
RMSD: 2.7085 |
B3LYP/6-311+G(2d,p) |
B3LYP/6-311+G(2d,p) |
slope: -1.0781 |
slope: -1.0451 |
RMSD: 0.1121 |
RMSD: 0.1531 |
RMSD: 2.1221 |
RMSD: 2.7992 |
B3LYP/6-31+G(d,p) |
B3LYP/aug-cc-pVDZ |
slope: -1.0784 |
slope: -1.0048 |
RMSD: 0.1061 |
RMSD: 0.1551 |
RMSD: 2.9521 |
RMSD: 3.4527 |
MP2/6-31+G(d,p) |
MP2/6-31+G(d,p) |
slope: -1.0798 |
slope: -0.9358 |
RMSD: 0.2116 |
RMSD: 0.1833 |
RMSD: 4.5931 |
RMSD: 3.7684 |
MP2/6-31+G(d,p) |
MP2/6-311+G(2d,p) |
slope: -1.0954 |
slope: -1.0130 |
RMSD: 0.1890 |
RMSD: 0.1785 |
RMSD: 2.7125 |
RMSD: 3.5384 |
B3LYP/6-31+G(d,p) |
VSXC/aug-cc-pVDZ |
slope: -1.0536 |
slope: -0.9589 |
RMSD: 0.1621 |
RMSD: 0.1877 |
RMSD: 3.3613 |
RMSD: 7.5936 |
B3LYP/6-31+G(d,p) |
WC04/aug-cc-pVDZ |
-- |
slope: -0.9760 |
-- |
-- |
RMSD: 3.3829 |
RMSD: 5.0950 |
B3LYP/6-31+G(d,p) |
WP04/aug-cc-pVDZ |
slope: -1.0527 |
-- |
RMSD: 0.1042 |
RMSD: 0.1300 |
-- |
-- |
B3LYP/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope: -1.0936 |
slope: -1.0533 |
RMSD: 0.1180 |
RMSD: 0.1610 |
RMSD: 2.0561 |
RMSD: 2.4900 |
B3LYP/6-311+G(2d,p) |
mPW1PW91/6-311+G(2d,p) |
slope: -1.0933 |
slope: -1.0449 |
RMSD: 0.1169 |
RMSD: 0.1597 |
RMSD: 1.9114 |
RMSD: 2.5949 |
B3LYP/6-31+G(d,p) |
PBE0/6-311+G(2d,p) |
slope: -1.0958 |
slope: -1.0533 |
RMSD: 0.1204 |
RMSD: 0.1640 |
RMSD: 2.0768 |
RMSD: 2.4913 |
B3LYP/6-311+G(2d,p) |
PBE0/6-311+G(2d,p) |
slope: -1.0956 |
slope: -1.0450 |
RMSD: 0.1196 |
RMSD: 0.1628 |
RMSD: 1.9347 |
RMSD: 2.5905 |
#M062X/6-31G(d) |
M062X/6-31G(d) |
slope:
-1.1298 |
slope:
-1.0801 |
RMSD:
0.1948 |
RMSD: 0.2129 |
RMSD:
2.7338 |
RMSD: 3.9438 |
#M062X/6-31G(d) |
M062X/6-31+G(d,p) |
slope:
-1.1625 |
slope:
-1.0982 |
RMSD: 0.1986 |
RMSD: 0.2480 |
RMSD:
2.4847 |
RMSD: 3.4655 |
#M062X/6-31+G(d,p) |
M062X/6-311+G(2d,p) |
slope:
-1.1756 |
slope:
-1.1746 |
RMSD:
0.1784 |
RMSD: 0.2370 |
RMSD:
2.8683 |
RMSD: 3.8025 |
#M062X/6-311+G(2d,p) |
M062X/6-311+G(2d,p) |
slope:
-1.1759 |
slope:
-1.1650 |
RMSD:
0.1762 |
RMSD: 0.2392 |
RMSD:
2.7844 |
RMSD: 3.7905 |
#M062X/6-31G(d) |
M06L/6-31G(d) |
slope:
-1.0127 |
slope:
-0.8684 |
RMSD:
0.1386 |
RMSD: 0.1280 |
RMSD:
2.5921 |
RMSD: 3.6322 |
#M062X/6-31G(d) |
M06L/6-31+G(d,p) |
slope:
-1.0564 |
slope: -0.8856 |
RMSD:
0.1389 |
RMSD: 0.1503 |
RMSD:
2.7128 |
RMSD: 3.8395 |
#M062X/6-31+G(d,p) |
M06L/6-311+G(2d,p) |
slope:
-1.0645 |
slope:
-0.9491 |
RMSD:
0.1288 |
RMSD: 0.1421 |
RMSD:
2.3723 |
RMSD: 3.3322 |
#M062X/6-311+G(2d,p) |
M06L/6-311+G(2d,p) |
slope:
-1.0662 |
slope:
-0.9439 |
RMSD:
0.1301 |
RMSD: 0.1464 |
RMSD:
2.2894 |
RMSD: 3.1938 |
#M062X/6-31G(d) |
mPW1PW91/6-31G(d) |
slope:
-1.0401 |
slope:
-0.9537 |
RMSD:
0.1450 |
RMSD: 0.1360 |
RMSD:
1.7161 |
RMSD: 2.5298 |
#M062X/6-31G(d) |
mPW1PW91/6-31+G(d,p) |
slope:
-1.0803 |
slope:
-0.9726 |
RMSD:
0.1391 |
RMSD: 0.1672 |
RMSD:
1.8353 |
RMSD: 2.4656 |
#M062X/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope:
-1.0938 |
slope:
-1.0446 |
RMSD:
0.1233 |
RMSD: 0.1604 |
RMSD:
1.9544 |
RMSD: 2.4674 |
#M062X/6-311+G(2d,p) |
mPW1PW91/6-311+G(2d,p) |
slope:
-1.0951 |
slope:
-1.0379 |
RMSD:
0.1227 |
RMSD: 0.1639 |
RMSD:
1.8311 |
RMSD: 2.3399 |
*G09 keyword is nmr=giao (default NMR method) or nmr=csgt as indicated.
SCRF refers to SMD implicit solvent model with chloroform and default radii.
G09 keyword: scrf=(solvent=chcl3,smd)
WP04 and WC04 are invoked using iop statements and the BLYP functional in G09.
G09 keywords: For WP04, BLYP/BasisSet and iop(3/76=1000001189,3/77=0961409999,3/78=0000109999).
For WC04, use iop(3/76=1000007400,3/77=0999900001,3/78=0000109999).
#int=ultrafine was included in all calculations involving M06 functionals.
Table #1c
Source: Tantillo et al.Tan12a
Databases: Test Set (Rablen et al.Rab99a,Rab09a and Tantillo, et al.Tan12a) was used to generate the factors and Probe Set (Tantillo, et al.Tan12a) was used to test the performance.
Computational Methods: CPCM/UAKS Chloroform Model DFT and Wavefunction methods in G03.G03a
G03 Methods |
Scaling Factors |
Performance (RMSD = root mean square deviation (ppm)) |
|||||
Geometry |
NMR |
1H |
13C |
1H Test Set |
1H Probe Set |
13C Test Set |
13C Probe Set |
B3LYP/6-31G(d) |
B3LYP/6-31G(d) |
slope: -1.0040 |
slope: -0.9378 |
RMSD: 0.1505 |
RMSD: 0.1376 |
RMSD: 2.1638 |
RMSD: 2.9604 |
B3LYP/6-31G(d) |
B3LYP/6-31+G(d,p) |
slope: -1.0472 |
slope: -0.9600 |
RMSD: 0.1190 |
RMSD: 0.1398 |
RMSD: 2.2640 |
RMSD: 2.8937 |
B3LYP/6-31+G(d,p) |
B3LYP/6-311+G(2d,p) |
slope: -1.0676 |
slope: -1.0454 |
RMSD: 0.1110 |
RMSD: 0.1425 |
RMSD: 2.0088 |
RMSD: 2.6239 |
B3LYP/6-311+G(2d,p) |
B3LYP/6-311+G(2d,p) |
slope: -1.0674 |
slope: -1.0368 |
RMSD: 0.1147 |
RMSD: 0.1448 |
RMSD: 1.9164 |
RMSD: 2.7628 |
B3LYP/6-31+G(d,p) |
B3LYP/aug-cc-pVDZ |
slope: -1.0673 |
slope: -0.9973 |
RMSD: 0.1053 |
RMSD: 0.1434 |
RMSD: 2.7651 |
RMSD: 3.4105 |
MP2/6-31+G(d,p) |
MP2/6-31+G(d,p) |
slope: -1.0663 |
slope: -0.9224 |
RMSD: 0.2207 |
RMSD: 0.1732 |
RMSD: 3.0200 |
RMSD: 3.6642 |
MP2/6-31+G(d,p) |
MP2/6-311+G(2d,p) |
slope: -1.0807 |
slope: -1.0046 |
RMSD: 0.1983 |
RMSD: 0.1690 |
RMSD: 2.7433 |
RMSD: 3.4381 |
B3LYP/6-31+G(d,p) |
VSXC/aug-cc-pVDZ |
slope: -1.0008 |
slope: -0.9265 |
RMSD: 0.1624 |
RMSD: 0.1857 |
RMSD: 3.0498 |
RMSD: 7.8139 |
B3LYP/6-31+G(d,p) |
WC04/aug-cc-pVDZ |
-- |
slope: -0.9697 |
-- |
-- |
RMSD: 3.0804 |
RMSD: 5.0770 |
B3LYP/6-31+G(d,p) |
WP04/aug-cc-pVDZ |
slope: -1.0410 |
-- |
RMSD: 0.0959 |
RMSD: 0.1137 |
-- |
-- |
B3LYP/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope: -1.0823 |
slope: -1.0448 |
RMSD: 0.1128 |
RMSD: 0.1446 |
RMSD: 1.8038 |
RMSD: 2.4528 |
B3LYP/6-311+G(2d,p) |
mPW1PW91/6-311+G(2d,p) |
slope: -1.0821 |
slope: -1.0365 |
RMSD: 0.1146 |
RMSD: 0.1455 |
RMSD: 1.6818 |
RMSD: 2.6074 |
B3LYP/6-31+G(d,p) |
PBE0/6-311+G(2d,p) |
slope: -1.0844 |
slope: -1.0447 |
RMSD: 0.1159 |
RMSD: 0.1476 |
RMSD: 1.8206 |
RMSD: 2.4497 |
B3LYP/6-311+G(2d,p) |
PBE0/6-311+G(2d,p) |
slope: -1.0844 |
slope: -1.0365 |
RMSD: 0.1180 |
RMSD: 0.1485 |
RMSD: 1.7008 |
RMSD: 2.5991 |
*G03 keyword is nmr=giao (default NMR method) or nmr=csgt as indicated.
SCRF refers to CPCM implicit solvent model with chloroform and uaks radii.
G03 keyword: scrf=(solvent=chcl3,cpcm,read) with the specifications: radii=uaks and nosymcav read in at the end of the file.
WP04 and WC04 are invoked using iop statements and the BLYP functional in G03.
G03 keywords: For WP04, BLYP/BasisSet and iop(3/76=1000001189,3/77=0961409999,3/78=0000109999).
For WC04, use iop(3/76=1000007400,3/77=0999900001,3/78=0000109999).
Table #1d
Source: Tantillo et al.Tan12a
Databases: Test Set (Rablen et al.Rab99a,Rab09a and Tantillo, et al.Tan12a) was used to generate the factors and Probe Set (Tantillo, et al.Tan12a) was used to test the performance.
Computational Methods: SMD Chloroform Model DFT method in G09.G09a
G09 Methods |
Scaling Factors |
Performance (RMSD = root mean square deviation (ppm)) |
|||||
Geometry |
NMR |
1H |
13C |
1H Test Set |
1H Probe Set |
13C Test Set |
13C Probe Set |
B3LYP/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope:
-1.0843 |
slope:
-1.0512 |
RMSD:
0.1181 |
RMSD: 0.1514 |
RMSD:
1.9413 |
RMSD: 2.4625 |
*G09 keyword is nmr=giao (default NMR method).
SCRF refers to SMD implicit solvent model with chloroform and default radii.
G09 keyword: scrf=(solvent=chcl3,smd)
Table #2
Source: Rablen et al.Rab99a,Rab09a
Databases: Test Set (Rablen et al.Rab99a,Rab09a)
Computational Methods: Numerous DFT methods in G03G03a utilizing both the GIAO and CSGT NMR methods.
G03 Methods |
Scaling Factors |
Performance (RMSD = root mean square deviation (ppm)) |
|
Geometry |
NMR |
1H |
1H Test Set |
B3LYP/6-31G(d) |
WP04/aug-cc-pVDZ |
slope: -1.0544 |
RMSD: 0.103 |
B3LYP/6-31G(d) |
B3LYP/aug-cc-pVDZ |
slope: -1.0812 |
RMSD: 0.106 |
B3LYP/6-31G(d) |
WP04/aug-cc-pVTZ |
slope: -1.0505 |
RMSD: 0.112 |
B3LYP/6-31G(d) |
WP04/aug-cc-pVDZ |
slope: -1.0277 |
RMSD: 0.112 |
B3LYP/6-31G(d) |
WP04/cc-pVTZ |
slope: -1.0440 |
RMSD: 0.113 |
B3LYP/6-31G(d) |
WP04/cc-pVDZ |
slope: -1.0205 |
RMSD: 0.115 |
B3LYP/6-31G(d) |
B3LYP/aug-cc-pVTZ |
slope: -1.0794 |
RMSD: 0.117 |
B3LYP/6-31G(d) |
B3LYP/cc-pVTZ |
slope: -1.0716 |
RMSD: 0.118 |
B3LYP/6-31G(d) |
WP04/6-31G(d,p) |
slope: -1.0332 |
RMSD: 0.119 |
B3LYP/6-31G(d) |
WP04/6-31G(d) |
slope: -0.9927 |
RMSD: 0.120 |
B3LYP/6-31G(d) |
WP04/aug-cc-pVTZ |
slope: -1.0480 |
RMSD: 0.120 |
B3LYP/6-31G(d) |
WP04/6-31++G(d,p) |
slope: -1.0424 |
RMSD: 0.121 |
B3LYP/6-31G(d) |
WP04/aug-cc-pVTZ |
slope: -1.0241 |
RMSD: 0.122 |
B3LYP/6-31G(d) |
B3LYP/aug-cc-pVTZ |
slope: -1.0781 |
RMSD: 0.123 |
B3LYP/6-31G(d) |
B3LYP/aug-cc-pVTZ |
slope: -1.0781 |
RMSD: 0.123 |
B3LYP/6-31G(d) |
WP04/cc-pVTZ |
slope: -1.0176 |
RMSD: 0.124 |
B3LYP/6-31G(d) |
B3LYP/aug-cc-pVDZ |
slope: -1.0816 |
RMSD: 0.127 |
B3LYP/6-31G(d) |
WP04/aug-cc-pVTZ |
slope: -1.0218 |
RMSD: 0.127 |
B3LYP/6-31G(d) |
B3LYP/6-31G(d,p) |
slope: -1.0552 |
RMSD: 0.129 |
B3LYP/6-31G(d) |
WP04/6-31++G(d,p) |
slope: -1.0140 |
RMSD: 0.129 |
B3LYP/6-31G(d) |
WP04/aug-cc-pVDZ |
slope: -1.0272 |
RMSD: 0.130 |
B3LYP/6-31G(d) |
B3LYP/6-31++G(d,p) |
slope: -1.0690 |
RMSD: 0.132 |
B3LYP/6-31G(d) |
B3LYP/cc-pVDZ |
slope: -1.0442 |
RMSD: 0.132 |
B3LYP/6-31G(d) |
TPSS/aug-cc-pVDZ |
slope: -1.0334 |
RMSD: 0.132 |
B3LYP/6-31G(d) |
TPSS/aug-cc-pVDZ |
slope: -1.0334 |
RMSD: 0.132 |
B3LYP/6-31G(d) |
B3LYP/aug-cc-pVDZ |
slope: -1.0554 |
RMSD: 0.133 |
B3LYP/6-31G(d) |
WP04/aug-cc-pVDZ |
slope: -1.0537 |
RMSD: 0.135 |
B3LYP/6-31G(d) |
BLYP/aug-cc-pVDZ |
slope: -1.0662 |
RMSD: 0.137 |
B3LYP/6-31G(d) |
B3LYP/aug-cc-PVDZ |
slope: -1.0559 |
RMSD: 0.139 |
B3LYP/6-31G(d) |
WP04/cc-pVTZ |
slope: -1.0138 |
RMSD: 0.139 |
B3LYP/6-31G(d) |
B3LYP/aug-cc-pVTZ |
slope: -1.0540 |
RMSD: 0.140 |
B3LYP/6-31G(d) |
WP04/6-31G(d,p) |
slope: -1.0068 |
RMSD: 0.140 |
B3LYP/6-31G(d) |
B3LYP/cc-pVTZ |
slope: -1.0460 |
RMSD: 0.143 |
B3LYP/6-31G(d) |
B3LYP/aug-cc-pVTZ |
slope: -1.0527 |
RMSD: 0.144 |
B3LYP/6-31G(d) |
WP04/cc-pVDZ |
slope: -0.9961 |
RMSD: 0.146 |
B3LYP/6-31G(d) |
B3LYP/6-31++G(d,p) |
slope: -1.0407 |
RMSD: 0.153 |
B3LYP/6-31G(d) |
BLYP/6-311++G(d,p) |
slope: -1.0505 |
RMSD: 0.153 |
B3LYP/6-31G(d) |
B3LYP/6-311++G(d,p) |
slope: -1.0405 |
RMSD: 0.153 |
B3LYP/6-31G(d) |
VSXC/aug-cc-pVDZ |
slope: -1.0172 |
RMSD: 0.154 |
B3LYP/6-31G(d) |
TPSS/aug-cc-pVDZ |
slope: -1.0085 |
RMSD: 0.158 |
B3LYP/6-31G(d) |
WP04/6-31G(d) |
slope: -0.9664 |
RMSD: 0.159 |
B3LYP/6-31G(d) |
WP04/cc-pVTZ |
slope: -0.9885 |
RMSD: 0.159 |
B3LYP/6-31G(d) |
BLYP/cc-pVDZ |
slope: -1.0228 |
RMSD: 0.162 |
B3LYP/6-31G(d) |
BLYP/6-31G(d,p) |
slope: -1.0338 |
RMSD: 0.162 |
B3LYP/6-31G(d) |
BMK/aug-cc-pVDZ |
slope: -1.1195 |
RMSD: 0.164 |
B3LYP/6-31G(d) |
B3LYP/6-31G(d,p) |
slope: -1.0301 |
RMSD: 0.165 |
B3LYP/6-31G(d) |
BMK/aug-cc-pVDZ |
slope: -1.0427 |
RMSD: 0.166 |
B3LYP/6-31G(d) |
BLYP/aug-cc-pVDZ |
slope: -1.0332 |
RMSD: 0.172 |
B3LYP/6-31G(d) |
B3LYP/cc-pVTZ |
slope: -1.0210 |
RMSD: 0.173 |
B3LYP/6-31G(d) |
B3LYP/cc-pVDZ |
slope: +0.9977 |
RMSD: 0.173 |
B3LYP/6-31G(d) |
VSXC/aug-cc-pVDZ |
slope: -0.9958 |
RMSD: 0.177 |
B3LYP/6-31G(d) |
B3LYP/6-31G(d) |
slope: -1.0088 |
RMSD: 0.188 |
B3LYP/6-31G(d) |
B3LYP/cc-pVTZ |
slope: -1.0088 |
RMSD: 0.200 |
B3LYP/6-31G(d) |
WP04/cc-pVDZ |
slope: -0.8278 |
RMSD: 0.385 |
B3LYP/6-31G(d) |
WP04/6-31++G(d,p) |
slope: -0.8675 |
RMSD: 0.422 |
B3LYP/6-31G(d) |
WP04/cc-pVDZ |
slope: -0.8967 |
RMSD: 0.435 |
B3LYP/6-31G(d) |
B3LYP/cc-pVDZ |
slope: -0.8429 |
RMSD: 0.452 |
B3LYP/6-31G(d) |
B3LYP/6-31++G(d,p) |
slope: -0.8001 |
RMSD: 0.473 |
B3LYP/6-31G(d) |
WP04/6-31++G(d,p) |
slope: -0.8739 |
RMSD: 0.483 |
B3LYP/6-31G(d) |
B3LYP/cc-pVDZ |
slope: -0.7940 |
RMSD: 0.504 |
B3LYP/6-31G(d) |
VSXC/6-31++G(d,p) |
slope: -0.9126 |
RMSD: 0.506 |
B3LYP/6-31G(d) |
B3LYP/6-311G(d,p) |
slope: -0.8159 |
RMSD: 0.526 |
B3LYP/6-31G(d) |
B3LYP/6-31++G(d,p) |
slope: -0.7676 |
RMSD: 0.533 |
B3LYP/6-31G(d) |
VSXC/6-31++G(d,p) |
slope: -0.6582 |
RMSD: 0.570 |
*G03 keyword is nmr=giao (default NMR method) or nmr=csgt as indicated.
SCRF refers to PCM implicit solvent model with chloroform.
G03 keyword: scrf(solvent=chloroform)
WP04 is invoked using an iop statement and the BLYP functional in G03.
G03 keywords: BLYP/BasisSet and iop(3/76=1000001189,3/77=0961409999,3/78=0000109999).
Table #3a
Source: Konstantinov & BroadbeltBro11a
Databases: See source reference
Computational Methods: 33 Gas-Phase and Toluene Model DFT methods in G09G09a utilizing the GIAO NMR method.
G09 Methods |
Scaling Factors |
Performance (RMSD = root mean square deviation (ppm)) |
|
Geometry |
NMR |
1H |
1H |
B3LYP/6-31+G(d,p) |
B3LYP/6-31G(d) |
slope:
-1.01 |
RMSD:
0.23 |
B3LYP/6-31+G(d,p) |
B3LYP/6-31G(d) |
slope:
-1.01 |
RMSD:
0.26 |
B3LYP/6-31+G(d,p) |
B3LYP/6-31G(d,p) |
slope:
-1.03 |
RMSD:
0.25 |
B3LYP/6-31+G(d,p) |
B3LYP/6-31G(d,p) |
slope:
-1.04 |
RMSD:
0.26 |
B3LYP/6-31+G(d,p) |
B3LYP/6-31+G(d,p) |
slope:
-1.05 |
RMSD:
0.26 |
B3LYP/6-31+G(d,p) |
B3LYP/6-31+G(d,p) |
slope: -1.05 |
RMSD:
0.28 |
B3LYP/6-31+G(d,p) |
B3LYP/6-31++G(d,p) |
slope:
-1.04 |
RMSD:
0.27 |
B3LYP/6-31+G(d,p) |
B3LYP/6-31++G(d,p) |
slope:
-1.06 |
RMSD:
0.28 |
B3LYP/6-31+G(d,p) |
B3LYP/6-311G(d) |
slope:
-1.02 |
RMSD:
0.21 |
B3LYP/6-31+G(d,p) |
B3LYP/6-311G(d) |
slope:
-1.03 |
RMSD:
0.23 |
B3LYP/6-31+G(d,p) |
B3LYP/6-311G(d,p) |
slope: -1.05 |
RMSD:
0.22 |
B3LYP/6-31+G(d,p) |
B3LYP/6-311G(d,p) |
slope: -1.05 |
RMSD:
0.25 |
B3LYP/6-31+G(d,p) |
B3LYP/6-311+G(d,p) |
slope: -1.05 |
RMSD:
0.25 |
B3LYP/6-31+G(d,p) |
B3LYP/6-311+G(d,p) |
slope: -1.06 |
RMSD:
0.27 |
B3LYP/6-31+G(d,p) |
B3LYP/6-311++G(d,p) |
slope: -1.05 |
RMSD:
0.25 |
B3LYP/6-31+G(d,p) |
B3LYP/6-311++G(d,p) |
slope: -1.06 |
RMSD:
0.28 |
B3LYP/6-31+G(d,p) |
B3LYP/6-311+G(2d,p) |
slope: -1.07 |
RMSD:
0.28 |
B3LYP/6-31+G(d,p) |
B3LYP/6-311+G(2d,p) |
slope: -1.08 |
RMSD:
0.30 |
B3LYP/6-31+G(d,p) |
B3LYP/cc-pVDZ |
slope: -1.03 |
RMSD:
0.23 |
B3LYP/6-31+G(d,p) |
B3LYP/cc-pVDZ |
slope: -1.03 |
RMSD:
0.25 |
B3LYP/6-31+G(d,p) |
B3LYP/aug-cc-pVDZ |
slope: -1.07 |
RMSD:
0.28 |
B3LYP/6-31+G(d,p) |
B3LYP/aug-cc-pVDZ |
slope: -1.08 |
RMSD:
0.30 |
B3LYP/6-31+G(d,p) |
B3LYP/cc-PVTZ |
slope: -1.06 |
RMSD:
0.27 |
B3LYP/6-31+G(d,p) |
B3LYP/cc-PVTZ |
slope: -1.07 |
RMSD:
0.29 |
B3LYP/6-31+G(d,p) |
B3LYP/aug-cc-PVTZ |
slope: -1.07 |
RMSD:
0.29 |
B3LYP/6-31+G(d,p) |
B3LYP/aug-cc-PVTZ |
slope: -1.07 |
RMSD:
0.31 |
B3LYP/6-31+G(d,p) |
M06L/6-311G(d) |
slope: -1.00 |
RMSD:
0.26 |
B3LYP/6-31+G(d,p) |
OPBE/6-311G(d) |
slope: -1.02 |
RMSD:
0.23 |
B3LYP/6-31+G(d,p) |
VSXC/6-311G(d) |
slope: -0.99 |
RMSD:
0.26 |
B3LYP/6-31+G(d,p) |
M06/6-311G(d) |
slope: -1.04 |
RMSD:
0.22 |
B3LYP/6-31+G(d,p) |
BMK/6-311G(d) |
slope: -1.08 |
RMSD:
0.21 |
B3LYP/6-31+G(d,p) |
WP04/6-311G(d) |
slope: -0.99 |
RMSD:
0.23 |
B3LYP/6-31+G(d,p) |
BMK/6-31G(d) |
slope: -1.08 |
RMSD:
0.22 |
*G09 keyword is nmr=giao (default NMR method).
SCRF refers to PCM implicit solvent model with Toluene and default radii.
G09 keyword: scrf(solvent=toluene)
WP04 is invoked using an iop statement and the BLYP functional in G09.
G09 keywords: BLYP/BasisSet and iop(3/76=1000001189,3/77=0961409999,3/78=0000109999).
Table #3b
Source: Konstantinov & BroadbeltBro11a
Databases: See source reference
Computational Methods: 20 Gas-Phase DFT methods in G09G09a utilizing the GIAO NMR method.
G09 Methods |
Scaling Factors |
Performance (RMSD = root mean square deviation (ppm)) |
|
Geometry |
NMR |
13C |
13C |
B3LYP/6-31+G(d,p) |
B3LYP/6-31G(d) |
slope: -0.93 |
RMSD:
3.96 |
B3LYP/6-31+G(d,p) |
B3LYP/6-31G(d,p) |
slope: -0.94 |
RMSD:
4.04 |
B3LYP/6-31+G(d,p) |
B3LYP/6-31+G(d,p) |
slope: -0.95 |
RMSD:
4.23 |
B3LYP/6-31+G(d,p) |
B3LYP/6-31++G(d,p) |
slope: -0.95 |
RMSD:
4.23 |
B3LYP/6-31+G(d,p) |
B3LYP/6-311G(d) |
slope: -1.02 |
RMSD:
4.06 |
B3LYP/6-31+G(d,p) |
B3LYP/6-311G(d,p) |
slope: -1.02 |
RMSD:
4.11 |
B3LYP/6-31+G(d,p) |
B3LYP/6-311+G(d,p) |
slope: -1.02 |
RMSD:
4.08 |
B3LYP/6-31+G(d,p) |
B3LYP/6-311++G(d,p) |
slope: -1.03 |
RMSD:
4.12 |
B3LYP/6-31+G(d,p) |
B3LYP/6-311+G(2d,p) |
slope: -1.03 |
RMSD:
4.32 |
B3LYP/6-31+G(d,p) |
B3LYP/cc-pVDZ |
slope: -0.97 |
RMSD:
4.81 |
B3LYP/6-31+G(d,p) |
B3LYP/aug-cc-pVDZ |
slope: -0.99 |
RMSD:
4.76 |
B3LYP/6-31+G(d,p) |
B3LYP/cc-PVTZ |
slope: -1.03 |
RMSD:
4.33 |
B3LYP/6-31+G(d,p) |
B3LYP/aug-cc-PVTZ |
slope: -1.03 |
RMSD:
4.38 |
B3LYP/6-31+G(d,p) |
M06L/6-31G(d) |
slope: -0.86 |
RMSD:
5.79 |
B3LYP/6-31+G(d,p) |
OPBE/6-31G(d) |
slope: -0.90 |
RMSD:
4.97 |
B3LYP/6-31+G(d,p) |
VSXC/6-31G(d) |
slope: -0.86 |
RMSD:
5.61 |
B3LYP/6-31+G(d,p) |
M06/6-31G(d) |
slope: -0.96 |
RMSD:
4.16 |
B3LYP/6-31+G(d,p) |
BMK/6-31G(d) |
slope: -1.04 |
RMSD:
3.29 |
B3LYP/6-31+G(d,p) |
WC04/6-31G(d) |
slope: -0.90 |
RMSD:
2.41 |
B3LYP/6-31+G(d,p) |
BMK/6-311G(d) |
slope: -1.25 |
RMSD:
3.36 |
*G09 keyword is nmr=giao (default NMR method).
WC04 is invoked using an iop statement and the BLYP functional in G09.
G09 keywords: BLYP/BasisSet and iop(3/76=1000007400,3/77=0999900001,3/78=0000109999).
Table #4
Source: Dračínský et al.Dra12a
Databases: See source reference
Computational Methods: B3LYP/6-31++G(d,p)//B3LYP/6-31G(d,p) Gas-Phase
Methods |
Scaling Factors# |
Performance |
|||||
Geometry |
NMR |
1H |
13C |
1H |
13C |
||
B3LYP/6-31G(d,p) |
B3LYP/6-31++G(d,p) |
slope: 0.933 |
slope: 1.042 |
R2: 0.994 |
R2: 0.998 |
*Gaussian keyword is nmr=giao (default NMR method).
#Corrected chemical shifts using these parameters are calculated as: δ(corrected) = slope x δ(computed) + intercept.
Table #5 - Acetone
Source: PierensPie14a
Databases: See source reference
Computational Methods: Gas and Solvent-Phase DFT methods in G09.G09a
G09 Methods |
Scaling Factors |
Performance (RMSD = root mean square deviation (ppm)) |
|||||
Geometry |
NMR |
1H |
13C |
1H |
13C |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-31G(d) |
slope: -0.9911 |
slope: -1.0097 |
RMSD: 0.1791 |
RMSD: 2.1381 |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-31G(d) |
slope: -1.0037 |
slope: -1.0291 |
RMSD: 0.1365 |
RMSD: 2.1076 |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-311+G(2d,p) |
slope: -1.0383 |
slope: -1.0285 |
RMSD: 0.1348 |
RMSD: 2.0009 |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-311+G(2d,p) |
slope: -1.0482 |
slope: -1.0501 |
RMSD: 0.0975 |
RMSD: 2.3645 |
||
B3LYP/6-31+G(d,p) |
B3LYP/cc-pVDZ |
slope: -0.9970 |
slope: -0.9642 |
RMSD: 0.1716 |
RMSD: 2.2303 |
||
B3LYP/6-31+G(d,p) |
B3LYP/cc-pVDZ |
slope: -1.0061 |
slope: -0.9805 |
RMSD: 0.1342 |
RMSD: 2.0799 |
||
B3LYP/6-31+G(d,p) |
B3LYP/aug-cc-pVDZ |
slope: -1.0376 |
slope: -0.9846 |
RMSD: 0.1364 |
RMSD: 2.1580 |
||
B3LYP/6-31+G(d,p) |
B3LYP/aug-cc-pVDZ |
slope: -1.0477 |
slope: -1.0042 |
RMSD: 0.0970 |
RMSD: 2.7100 |
||
B3LYP/6-31+G(d,p) |
BMK/6-31G(d) |
slope: -1.0478 |
slope: -1.0321 |
RMSD: 0.1961 |
RMSD: 2.7805 |
||
B3LYP/6-31+G(d,p) |
BMK/6-31G(d) |
slope: -1.0603 |
slope: -1.0520 |
RMSD: 0.1657 |
RMSD: 2.5318 |
||
B3LYP/6-31+G(d,p) |
BMK/6-311G(d) |
slope: -1.0567 |
slope: -1.1133 |
RMSD: 0.1979 |
RMSD: 3.0260 |
||
B3LYP/6-31+G(d,p) |
BMK/6-311G(d) |
slope: -1.0707 |
slope: -1.1356 |
RMSD: 0.1686 |
RMSD: 2.7300 |
||
B3LYP/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope: -1.0528 |
slope: -1.0276 |
RMSD: 0.1386 |
RMSD: 1.7022 |
||
B3LYP/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope: -1.0639 |
slope: -1.0491 |
RMSD: 0.1113 |
RMSD: 2.1095 |
||
B3LYP/6-31+G(d,p) |
PBE0/6-311+G(2d,p) |
slope: -1.0552 |
slope: -1.0278 |
RMSD: 0.1413 |
RMSD: 1.7475 |
||
B3LYP/6-31+G(d,p) |
PBE0/6-311+G(2d,p) |
slope: -1.0662 |
slope: -1.0494 |
RMSD: 0.1150 |
RMSD: 2.1477 |
||
B3LYP/6-31+G(d,p) |
WC04/6-31G(d) |
slope: -0.9925 |
slope: -0.9017 |
RMSD: 0.1990 |
RMSD: 2.0333 |
||
B3LYP/6-31+G(d,p) |
WC04/6-31G(d) |
slope: -1.0025 |
slope: -0.9170 |
RMSD: 0.1630 |
RMSD: 2.2756 |
||
B3LYP/6-31+G(d,p) |
WP04/aug-cc-pVDZ |
slope: -1.0080 |
slope: -0.9679 |
RMSD: 0.1098 |
RMSD: 2.3985 |
||
B3LYP/6-31+G(d,p) |
WP04/aug-cc-pVDZ |
slope: -1.0190 |
slope: -0.9867 |
RMSD: 0.0762 |
RMSD: 3.0083 |
*G09 keyword is nmr=giao (default NMR method).
SCRF refers to default SCRF solvent calculation: scrf=(solvent=acetone).
PBE0 is invoked with pbe1pbe
WP04 and WC04 are invoked using iop statements and the BLYP functional in G09.
G09 keywords: For WP04, BLYP/BasisSet and iop(3/76=1000001189,3/77=0961409999,3/78=0000109999).
For WC04, use iop(3/76=1000007400,3/77=0999900001,3/78=0000109999).
Table #5 - Acetonitrile
Source: PierensPie14a
Databases: See source reference
Computational Methods: Gas and Solvent-Phase DFT methods in G09.G09a
G09 Methods |
Scaling Factors |
Performance (RMSD = root mean square deviation (ppm)) |
|||||
Geometry |
NMR |
1H |
13C |
1H |
13C |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-31G(d) |
slope: -0.9931 |
slope: -1.0052 |
RMSD: 0.1574 |
RMSD: 2.3221 |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-31G(d) |
slope: -1.0066 |
slope: -1.0253 |
RMSD: 0.1136 |
RMSD: 2.1644 |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-311+G(2d,p) |
slope: -1.0406 |
slope: -1.0239 |
RMSD: 0.1129 |
RMSD: 2.1801 |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-311+G(2d,p) |
slope: -1.0513 |
slope: -1.0464 |
RMSD: 0.0769 |
RMSD: 2.3751 |
||
B3LYP/6-31+G(d,p) |
B3LYP/cc-pVDZ |
slope: -0.9997 |
slope: -0.9597 |
RMSD: 0.1483 |
RMSD: 2.3600 |
||
B3LYP/6-31+G(d,p) |
B3LYP/cc-pVDZ |
slope: -1.0096 |
slope: -0.9766 |
RMSD: 0.1120 |
RMSD: 2.1091 |
||
B3LYP/6-31+G(d,p) |
B3LYP/aug-cc-pVDZ |
slope: -1.0401 |
slope: -0.9802 |
RMSD: 0.1190 |
RMSD: 2.2598 |
||
B3LYP/6-31+G(d,p) |
B3LYP/aug-cc-pVDZ |
slope: -1.0511 |
slope: -1.0006 |
RMSD: 0.0812 |
RMSD: 2.6762 |
||
B3LYP/6-31+G(d,p) |
BMK/6-31G(d) |
slope: -1.0504 |
slope: -1.0279 |
RMSD: 0.1696 |
RMSD: 2.8273 |
||
B3LYP/6-31+G(d,p) |
BMK/6-31G(d) |
slope: -1.0639 |
slope: -1.0485 |
RMSD: 0.1425 |
RMSD: 2.4700 |
||
B3LYP/6-31+G(d,p) |
BMK/6-311G(d) |
slope: -1.0593 |
slope: -1.1092 |
RMSD: 0.1706 |
RMSD: 3.1172 |
||
B3LYP/6-31+G(d,p) |
BMK/6-311G(d) |
slope: -1.0744 |
slope: -1.1324 |
RMSD: 0.1431 |
RMSD: 2.7083 |
||
B3LYP/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope: -1.0552 |
slope: -1.0232 |
RMSD: 0.1124 |
RMSD: 1.8790 |
||
B3LYP/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope: -1.0672 |
slope: -1.0457 |
RMSD: 0.0879 |
RMSD: 2.1002 |
||
B3LYP/6-31+G(d,p) |
PBE0/6-311+G(2d,p) |
slope: -1.0576 |
slope: -1.0235 |
RMSD: 0.1148 |
RMSD: 1.9217 |
||
B3LYP/6-31+G(d,p) |
PBE0/6-311+G(2d,p) |
slope: -1.0695 |
slope: -1.0460 |
RMSD: 0.0913 |
RMSD: 2.1405 |
||
B3LYP/6-31+G(d,p) |
WC04/6-31G(d) |
slope: -0.9964 |
slope: -0.8986 |
RMSD: 0.1849 |
RMSD: 2.0895 |
||
B3LYP/6-31+G(d,p) |
WC04/6-31G(d) |
slope: -1.0071 |
slope: -0.9144 |
RMSD: 0.1542 |
RMSD: 2.2393 |
||
B3LYP/6-31+G(d,p) |
WP04/aug-cc-pVDZ |
slope: -1.0106 |
slope: -0.9630 |
RMSD: 0.0952 |
RMSD: 2.4513 |
||
B3LYP/6-31+G(d,p) |
WP04/aug-cc-pVDZ |
slope: -1.0225 |
slope: -0.9827 |
RMSD: 0.0699 |
RMSD: 2.9440 |
*G09 keyword is nmr=giao (default NMR method).
SCRF refers to default SCRF solvent calculation: scrf=(solvent=acetonitrile).
PBE0 is invoked with pbe1pbe
WP04 and WC04 are invoked using iop statements and the BLYP functional in G09.
G09 keywords: For WP04, BLYP/BasisSet and iop(3/76=1000001189,3/77=0961409999,3/78=0000109999).
For WC04, use iop(3/76=1000007400,3/77=0999900001,3/78=0000109999).
Table #5 - Benzene
Source: PierensPie14a
Databases: See source reference
Computational Methods: Gas and Solvent-Phase DFT methods in G09.G09a
G09 Methods |
Scaling Factors |
Performance (RMSD = root mean square deviation (ppm)) |
|||||
Geometry |
NMR |
1H |
13C |
1H |
13C |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-31G(d) |
slope: -0.9788 |
slope: -1.0105 |
RMSD: 0.2312 |
RMSD: 2.2367 |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-31G(d) |
slope: -0.9834 |
slope: -1.0198 |
RMSD: 0.2444 |
RMSD: 2.1597 |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-311+G(2d,p) |
slope: -1.0245 |
slope: -1.0293 |
RMSD: 0.2471 |
RMSD: 2.1188 |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-311+G(2d,p) |
slope: -1.0279 |
slope: -1.0396 |
RMSD: 0.2649 |
RMSD: 2.1816 |
||
B3LYP/6-31+G(d,p) |
B3LYP/cc-pVDZ |
slope: -0.9852 |
slope: -0.9647 |
RMSD: 0.2271 |
RMSD: 2.3550 |
||
B3LYP/6-31+G(d,p) |
B3LYP/cc-pVDZ |
slope: -0.9883 |
slope: -0.9725 |
RMSD: 0.2424 |
RMSD: 2.2421 |
||
B3LYP/6-31+G(d,p) |
B3LYP/aug-cc-pVDZ |
slope: -1.0240 |
slope: -0.9853 |
RMSD: 0.2520 |
RMSD: 2.1959 |
||
B3LYP/6-31+G(d,p) |
B3LYP/aug-cc-pVDZ |
slope: -1.0275 |
slope: -0.9947 |
RMSD: 0.2673 |
RMSD: 2.3762 |
||
B3LYP/6-31+G(d,p) |
BMK/6-31G(d) |
slope: -1.0351 |
slope: -1.0332 |
RMSD: 0.2534 |
RMSD: 2.9238 |
||
B3LYP/6-31+G(d,p) |
BMK/6-31G(d) |
slope: -1.0395 |
slope: -1.0428 |
RMSD: 0.2726 |
RMSD: 2.7654 |
||
B3LYP/6-31+G(d,p) |
BMK/6-311G(d) |
slope: -1.0439 |
slope: -1.1149 |
RMSD: 0.2541 |
RMSD: 3.1515 |
||
B3LYP/6-31+G(d,p) |
BMK/6-311G(d) |
slope: -1.0490 |
slope: -1.1257 |
RMSD: 0.2720 |
RMSD: 2.9632 |
||
B3LYP/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope: -1.0389 |
slope: -1.0286 |
RMSD: 0.2492 |
RMSD: 1.8188 |
||
B3LYP/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope: -1.0428 |
slope: -1.0389 |
RMSD: 0.2694 |
RMSD: 1.8960 |
||
B3LYP/6-31+G(d,p) |
PBE0/6-311+G(2d,p) |
slope: -1.0413 |
slope: -1.0289 |
RMSD: 0.2496 |
RMSD: 1.8786 |
||
B3LYP/6-31+G(d,p) |
PBE0/6-311+G(2d,p) |
slope: -1.0451 |
slope: -1.0392 |
RMSD: 0.2697 |
RMSD: 1.9554 |
||
B3LYP/6-31+G(d,p) |
WC04/6-31G(d) |
slope: -0.9821 |
slope: -0.9034 |
RMSD: 0.2520 |
RMSD: 1.9197 |
||
B3LYP/6-31+G(d,p) |
WC04/6-31G(d) |
slope: -0.9855 |
slope: -0.9108 |
RMSD: 0.2647 |
RMSD: 1.9908 |
||
B3LYP/6-31+G(d,p) |
WP04/aug-cc-pVDZ |
slope: -0.9941 |
slope: -0.9681 |
RMSD: 0.2595 |
RMSD: 2.3363 |
||
B3LYP/6-31+G(d,p) |
WP04/aug-cc-pVDZ |
slope: -0.9979 |
slope: -0.9772 |
RMSD: 0.2783 |
RMSD: 2.5666 |
*G09 keyword is nmr=giao (default NMR method).
SCRF refers to default SCRF solvent calculation: scrf=(solvent=benzene).
PBE0 is invoked with pbe1pbe
WP04 and WC04 are invoked using iop statements and the BLYP functional in G09.
G09 keywords: For WP04, BLYP/BasisSet and iop(3/76=1000001189,3/77=0961409999,3/78=0000109999).
For WC04, use iop(3/76=1000007400,3/77=0999900001,3/78=0000109999).
Table #5 - Chloroform
Source: PierensPie14a
Databases: See source reference
Computational Methods: Gas and Solvent-Phase DFT methods in G09.G09a
G09 Methods |
Scaling Factors |
Performance (RMSD = root mean square deviation (ppm)) |
|||||
Geometry |
NMR |
1H |
13C |
1H |
13C |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-31G(d) |
slope: -1.0009 |
slope: -1.0074 |
RMSD: 0.1785 |
RMSD: 2.5071 |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-31G(d) |
slope: -1.0103 |
slope: -1.0222 |
RMSD: 0.1517 |
RMSD: 2.2700 |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-311+G(2d,p) |
slope: -1.0492 |
slope: -1.0262 |
RMSD: 0.1248 |
RMSD: 2.2837 |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-311+G(2d,p) |
slope: -1.0565 |
slope: -1.0427 |
RMSD: 0.1010 |
RMSD: 2.2242 |
||
B3LYP/6-31+G(d,p) |
B3LYP/cc-pVDZ |
slope: -1.0076 |
slope: -0.9618 |
RMSD: 0.1700 |
RMSD: 2.5214 |
||
B3LYP/6-31+G(d,p) |
B3LYP/cc-pVDZ |
slope: -1.0143 |
slope: -0.9742 |
RMSD: 0.1481 |
RMSD: 2.2395 |
||
B3LYP/6-31+G(d,p) |
B3LYP/aug-cc-pVDZ |
slope: -1.0488 |
slope: -0.9825 |
RMSD: 0.1278 |
RMSD: 2.2114 |
||
B3LYP/6-31+G(d,p) |
B3LYP/aug-cc-pVDZ |
slope: -1.0562 |
slope: -0.9974 |
RMSD: 0.1030 |
RMSD: 2.3573 |
||
B3LYP/6-31+G(d,p) |
BMK/6-31G(d) |
slope: -1.0585 |
slope: -1.0302 |
RMSD: 0.2024 |
RMSD: 3.0172 |
||
B3LYP/6-31+G(d,p) |
BMK/6-31G(d) |
slope: -1.0677 |
slope: -1.0453 |
RMSD: 0.1854 |
RMSD: 2.6527 |
||
B3LYP/6-31+G(d,p) |
BMK/6-311G(d) |
slope: -1.0674 |
slope: -1.1115 |
RMSD: 0.2023 |
RMSD: 3.4397 |
||
B3LYP/6-31+G(d,p) |
BMK/6-311G(d) |
slope: -1.0778 |
slope: -1.1285 |
RMSD: 0.1851 |
RMSD: 3.0426 |
||
B3LYP/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope: -1.0637 |
slope: -1.0255 |
RMSD: 0.1342 |
RMSD: 2.0108 |
||
B3LYP/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope: -1.0719 |
slope: -1.0420 |
RMSD: 0.1183 |
RMSD: 1.9498 |
||
B3LYP/6-31+G(d,p) |
PBE0/6-311+G(2d,p) |
slope: -1.0661 |
slope: -1.0258 |
RMSD: 0.1372 |
RMSD: 2.0676 |
||
B3LYP/6-31+G(d,p) |
PBE0/6-311+G(2d,p) |
slope: -1.0742 |
slope: -1.0423 |
RMSD: 0.1220 |
RMSD: 2.0120 |
||
B3LYP/6-31+G(d,p) |
WC04/6-31G(d) |
slope: -1.0043 |
slope: -0.9007 |
RMSD: 0.2028 |
RMSD: 2.0514 |
||
B3LYP/6-31+G(d,p) |
WC04/6-31G(d) |
slope: -1.0116 |
slope: -0.9124 |
RMSD: 0.1823 |
RMSD: 2.0505 |
||
B3LYP/6-31+G(d,p) |
WP04/aug-cc-pVDZ |
slope: -1.0189 |
slope: -0.9654 |
RMSD: 0.1063 |
RMSD: 2.2324 |
||
B3LYP/6-31+G(d,p) |
WP04/aug-cc-pVDZ |
slope: -1.0271 |
slope: -0.9798 |
RMSD: 0.0882 |
RMSD: 2.4722 |
*G09 keyword is nmr=giao (default NMR method).
SCRF refers to default SCRF solvent calculation: scrf=(solvent=chloroform).
PBE0 is invoked with pbe1pbe
WP04 and WC04 are invoked using iop statements and the BLYP functional in G09.
G09 keywords: For WP04, BLYP/BasisSet and iop(3/76=1000001189,3/77=0961409999,3/78=0000109999).
For WC04, use iop(3/76=1000007400,3/77=0999900001,3/78=0000109999).
Table #5 - Dichloromethane
Source: PierensPie14a
Databases: See source reference
Computational Methods: Gas and Solvent-Phase DFT methods in G09.G09a
G09 Methods |
Scaling Factors |
Performance (RMSD = root mean square deviation (ppm)) |
|||||
Geometry |
NMR |
1H |
13C |
1H |
13C |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-31G(d) |
slope: -0.9984 |
slope: -1.0084 |
RMSD: 0.1622 |
RMSD: 2.4085 |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-31G(d) |
slope: -1.0098 |
slope: -1.0260 |
RMSD: 0.1290 |
RMSD: 2.2071 |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-311+G(2d,p) |
slope: -1.0463 |
slope: -1.0272 |
RMSD: 0.1101 |
RMSD: 2.2014 |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-311+G(2d,p) |
slope: -1.0553 |
slope: -1.0469 |
RMSD: 0.0820 |
RMSD: 2.2586 |
||
B3LYP/6-31+G(d,p) |
B3LYP/cc-pVDZ |
slope: -1.0050 |
slope: -0.9628 |
RMSD: 0.1532 |
RMSD: 2.4587 |
||
B3LYP/6-31+G(d,p) |
B3LYP/cc-pVDZ |
slope: -1.0133 |
slope: -0.9775 |
RMSD: 0.1265 |
RMSD: 2.1900 |
||
B3LYP/6-31+G(d,p) |
B3LYP/aug-cc-pVDZ |
slope: -1.0459 |
slope: -0.9834 |
RMSD: 0.1147 |
RMSD: 2.1746 |
||
B3LYP/6-31+G(d,p) |
B3LYP/aug-cc-pVDZ |
slope: -1.0551 |
slope: -1.0012 |
RMSD: 0.0849 |
RMSD: 2.4576 |
||
B3LYP/6-31+G(d,p) |
BMK/6-31G(d) |
slope: -1.0559 |
slope: -1.0312 |
RMSD: 0.1819 |
RMSD: 2.9814 |
||
B3LYP/6-31+G(d,p) |
BMK/6-31G(d) |
slope: -1.0672 |
slope: -1.0492 |
RMSD: 0.1625 |
RMSD: 2.6264 |
||
B3LYP/6-31+G(d,p) |
BMK/6-311G(d) |
slope: -1.0648 |
slope: -1.1127 |
RMSD: 0.1823 |
RMSD: 3.3377 |
||
B3LYP/6-31+G(d,p) |
BMK/6-311G(d) |
slope: -1.0775 |
slope: -1.1329 |
RMSD: 0.1624 |
RMSD: 2.9405 |
||
B3LYP/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope: -1.0609 |
slope: -1.0266 |
RMSD: 0.1160 |
RMSD: 1.9277 |
||
B3LYP/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope: -1.0710 |
slope: -1.0462 |
RMSD: 0.0989 |
RMSD: 1.9966 |
||
B3LYP/6-31+G(d,p) |
PBE0/6-311+G(2d,p) |
slope: -1.0633 |
slope: -1.0268 |
RMSD: 0.1189 |
RMSD: 1.9826 |
||
B3LYP/6-31+G(d,p) |
PBE0/6-311+G(2d,p) |
slope: -1.0733 |
slope: -1.0465 |
RMSD: 0.1025 |
RMSD: 2.0529 |
||
B3LYP/6-31+G(d,p) |
WC04/6-31G(d) |
slope: -1.0018 |
slope: -0.9016 |
RMSD: 0.1892 |
RMSD: 2.0317 |
||
B3LYP/6-31+G(d,p) |
WC04/6-31G(d) |
slope: -1.0107 |
slope: -0.9154 |
RMSD: 0.1651 |
RMSD: 2.1084 |
||
B3LYP/6-31+G(d,p) |
WP04/aug-cc-pVDZ |
slope: -1.0161 |
slope: -0.9663 |
RMSD: 0.0932 |
RMSD: 2.2528 |
||
B3LYP/6-31+G(d,p) |
WP04/aug-cc-pVDZ |
slope: -1.0261 |
slope: -0.9835 |
RMSD: 0.0743 |
RMSD: 2.6308 |
*G09 keyword is nmr=giao (default NMR method).
SCRF refers to default SCRF solvent calculation: scrf=(solvent=dichloromethane).
PBE0 is invoked with pbe1pbe
WP04 and WC04 are invoked using iop statements and the BLYP functional in G09.
G09 keywords: For WP04, BLYP/BasisSet and iop(3/76=1000001189,3/77=0961409999,3/78=0000109999).
For WC04, use iop(3/76=1000007400,3/77=0999900001,3/78=0000109999).
Table #5 - Dimethylsulfoxide
Source: PierensPie14a
Databases: See source reference
Computational Methods: Gas and Solvent-Phase DFT methods in G09.G09a
G09 Methods |
Scaling Factors |
Performance (RMSD = root mean square deviation (ppm)) |
|||||
Geometry |
NMR |
1H |
13C |
1H |
13C |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-31G(d) |
slope: -0.9839 |
slope: -1.0085 |
RMSD: 0.1861 |
RMSD: 2.4735 |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-31G(d) |
slope: -0.9978 |
slope: -1.0290 |
RMSD: 0.1392 |
RMSD: 2.2907 |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-311+G(2d,p) |
slope: -1.0311 |
slope: -1.0273 |
RMSD: 0.1471 |
RMSD: 2.3105 |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-311+G(2d,p) |
slope: -1.0422 |
slope: -1.0502 |
RMSD: 0.1069 |
RMSD: 2.4599 |
||
B3LYP/6-31+G(d,p) |
B3LYP/cc-pVDZ |
slope: -0.9906 |
slope: -0.9628 |
RMSD: 0.1737 |
RMSD: 2.5236 |
||
B3LYP/6-31+G(d,p) |
B3LYP/cc-pVDZ |
slope: -1.0008 |
slope: -0.9800 |
RMSD: 0.1316 |
RMSD: 2.2624 |
||
B3LYP/6-31+G(d,p) |
B3LYP/aug-cc-pVDZ |
slope: -1.0307 |
slope: -0.9834 |
RMSD: 0.1490 |
RMSD: 2.4089 |
||
B3LYP/6-31+G(d,p) |
B3LYP/aug-cc-pVDZ |
slope: -1.0420 |
slope: -1.0041 |
RMSD: 0.1069 |
RMSD: 2.7789 |
||
B3LYP/6-31+G(d,p) |
BMK/6-31G(d) |
slope: -1.0410 |
slope: -1.0314 |
RMSD: 0.1913 |
RMSD: 2.8433 |
||
B3LYP/6-31+G(d,p) |
BMK/6-31G(d) |
slope: -1.0547 |
slope: -1.0523 |
RMSD: 0.1555 |
RMSD: 2.4531 |
||
B3LYP/6-31+G(d,p) |
BMK/6-311G(d) |
slope: -1.0497 |
slope: -1.1129 |
RMSD: 0.1953 |
RMSD: 3.1296 |
||
B3LYP/6-31+G(d,p) |
BMK/6-311G(d) |
slope: -1.0651 |
slope: -1.1365 |
RMSD: 0.1603 |
RMSD: 2.6789 |
||
B3LYP/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope: -1.0457 |
slope: -1.0267 |
RMSD: 0.1444 |
RMSD: 1.9076 |
||
B3LYP/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope: -1.0580 |
slope: -1.0496 |
RMSD: 0.1117 |
RMSD: 2.0814 |
||
B3LYP/6-31+G(d,p) |
PBE0/6-311+G(2d,p) |
slope: -1.0480 |
slope: -1.0270 |
RMSD: 0.1472 |
RMSD: 1.9514 |
||
B3LYP/6-31+G(d,p) |
PBE0/6-311+G(2d,p) |
slope: -1.0602 |
slope: -1.0499 |
RMSD: 0.1154 |
RMSD: 2.1237 |
||
B3LYP/6-31+G(d,p) |
WC04/6-31G(d) |
slope: -0.9875 |
slope: -0.9017 |
RMSD: 0.2001 |
RMSD: 2.0180 |
||
B3LYP/6-31+G(d,p) |
WC04/6-31G(d) |
slope: -0.9985 |
slope: - 0.9177 |
RMSD: 0.1621 |
RMSD: 2.1403 |
||
B3LYP/6-31+G(d,p) |
WP04/aug-cc-pVDZ |
slope: -1.0017 |
slope: -0.9662 |
RMSD: 0.1166 |
RMSD: 2.5706 |
||
B3LYP/6-31+G(d,p) |
WP04/aug-cc-pVDZ |
slope: -1.0138 |
slope: -0.9862 |
RMSD: 0.0789 |
RMSD: 3.0255 |
*G09 keyword is nmr=giao (default NMR method).
SCRF refers to default SCRF solvent calculation: scrf=(solvent=dimethylsulfoxide).
PBE0 is invoked with pbe1pbe
WP04 and WC04 are invoked using iop statements and the BLYP functional in G09.
G09 keywords: For WP04, BLYP/BasisSet and iop(3/76=1000001189,3/77=0961409999,3/78=0000109999).
For WC04, use iop(3/76=1000007400,3/77=0999900001,3/78=0000109999).
Table #5 - Methanol
Source: PierensPie14a
Databases: See source reference
Computational Methods: Gas and Solvent-Phase DFT methods in G09.G09a
G09 Methods |
Scaling Factors |
Performance (RMSD = root mean square deviation (ppm)) |
|||||
Geometry |
NMR |
1H |
13C |
1H |
13C |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-31G(d) |
slope: -1.0003 |
slope: -0.9995 |
RMSD: 0.1998 |
RMSD: 2.5431 |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-31G(d) |
slope: -1.0141 |
slope: -1.0196 |
RMSD: 0.1583 |
RMSD: 2.2196 |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-311+G(2d,p) |
slope: -1.0485 |
slope: -1.0182 |
RMSD: 0.1593 |
RMSD: 2.3137 |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-311+G(2d,p) |
slope: -1.0595 |
slope: -1.0406 |
RMSD: 0.1240 |
RMSD: 2.2682 |
||
B3LYP/6-31+G(d,p) |
B3LYP/cc-pVDZ |
slope: -1.0069 |
slope: -0.9543 |
RMSD: 0.1945 |
RMSD: 2.5154 |
||
B3LYP/6-31+G(d,p) |
B3LYP/cc-pVDZ |
slope: -1.0171 |
slope: -0.9711 |
RMSD: 0.1592 |
RMSD: 2.1066 |
||
B3LYP/6-31+G(d,p) |
B3LYP/aug-cc-pVDZ |
slope: -1.0481 |
slope: -0.9748 |
RMSD: 0.1604 |
RMSD: 2.2064 |
||
B3LYP/6-31+G(d,p) |
B3LYP/aug-cc-pVDZ |
slope: -1.0593 |
slope: -0.9951 |
RMSD: 0.1243 |
RMSD: 2.4288 |
||
B3LYP/6-31+G(d,p) |
BMK/6-31G(d) |
slope: -1.0580 |
slope: -1.0221 |
RMSD: 0.2189 |
RMSD: 3.0975 |
||
B3LYP/6-31+G(d,p) |
BMK/6-31G(d) |
slope: -1.0717 |
slope: -1.0425 |
RMSD: 0.1887 |
RMSD: 2.6022 |
||
B3LYP/6-31+G(d,p) |
BMK/6-311G(d) |
slope: -1.0669 |
slope: -1.1027 |
RMSD: 0.2203 |
RMSD: 3.5417 |
||
B3LYP/6-31+G(d,p) |
BMK/6-311G(d) |
slope: -1.0823 |
slope: -1.1258 |
RMSD: 0.1910 |
RMSD: 3.0216 |
||
B3LYP/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope: -1.0631 |
slope: -1.0175 |
RMSD: 0.1641 |
RMSD: 2.1070 |
||
B3LYP/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope: -1.0754 |
slope: -1.0399 |
RMSD: 0.1372 |
RMSD: 2.0632 |
||
B3LYP/6-31+G(d,p) |
PBE0/6-311+G(2d,p) |
slope: -1.0655 |
slope: -1.0178 |
RMSD: 0.1662 |
RMSD: 2.1551 |
||
B3LYP/6-31+G(d,p) |
PBE0/6-311+G(2d,p) |
slope: -1.0777 |
slope: -1.0402 |
RMSD: 0.1400 |
RMSD: 2.1167 |
||
B3LYP/6-31+G(d,p) |
WC04/6-31G(d) |
slope: -1.0037 |
slope: -0.8936 |
RMSD: 0.2231 |
RMSD: 2.1055 |
||
B3LYP/6-31+G(d,p) |
WC04/6-31G(d) |
slope: -1.0147 |
slope: -0.9094 |
RMSD: 0.1895 |
RMSD: 2.0857 |
||
B3LYP/6-31+G(d,p) |
WP04/aug-cc-pVDZ |
slope: -1.0184 |
slope: -0.9578 |
RMSD: 0.1379 |
RMSD: 2.2675 |
||
B3LYP/6-31+G(d,p) |
WP04/aug-cc-pVDZ |
slope: -1.0305 |
slope: -0.9774 |
RMSD: 0.1077 |
RMSD: 2.6025 |
*G09 keyword is nmr=giao (default NMR method).
SCRF refers to default SCRF solvent calculation: scrf=(solvent=methanol).
PBE0 is invoked with pbe1pbe
WP04 and WC04 are invoked using iop statements and the BLYP functional in G09.
G09 keywords: For WP04, BLYP/BasisSet and iop(3/76=1000001189,3/77=0961409999,3/78=0000109999).
For WC04, use iop(3/76=1000007400,3/77=0999900001,3/78=0000109999).
Table #5 - Tetrahydrofuran
Source: PierensPie14a
Databases: See source reference
Computational Methods: Gas and Solvent-Phase DFT methods in G09.G09a
G09 Methods |
Scaling Factors |
Performance (RMSD = root mean square deviation (ppm)) |
|||||
Geometry |
NMR |
1H |
13C |
1H |
13C |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-31G(d) |
slope: -1.0003 |
slope: -1.0122 |
RMSD: 0.1504 |
RMSD: 2.1091 |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-31G(d) |
slope: -1.0113 |
slope: -1.0290 |
RMSD: 0.1158 |
RMSD: 2.1408 |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-311+G(2d,p) |
slope: -1.0481 |
slope: -1.0309 |
RMSD: 0.1083 |
RMSD: 2.0205 |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-311+G(2d,p) |
slope: -1.0567 |
slope: -1.0497 |
RMSD: 0.0827 |
RMSD: 2.3792 |
||
B3LYP/6-31+G(d,p) |
B3LYP/cc-pVDZ |
slope: -1.0069 |
slope: -0.9663 |
RMSD: 0.1447 |
RMSD: 2.2101 |
||
B3LYP/6-31+G(d,p) |
B3LYP/cc-pVDZ |
slope: -1.0148 |
slope: -0.9804 |
RMSD: 0.1169 |
RMSD: 2.1377 |
||
B3LYP/6-31+G(d,p) |
B3LYP/aug-cc-pVDZ |
slope: -1.0477 |
slope: -0.9869 |
RMSD: 0.1128 |
RMSD: 2.2091 |
||
B3LYP/6-31+G(d,p) |
B3LYP/aug-cc-pVDZ |
slope: -1.0565 |
slope: -1.0039 |
RMSD: 0.0857 |
RMSD: 2.7113 |
||
B3LYP/6-31+G(d,p) |
BMK/6-31G(d) |
slope: -1.0580 |
slope: -1.0350 |
RMSD: 0.1682 |
RMSD: 2.7210 |
||
B3LYP/6-31+G(d,p) |
BMK/6-31G(d) |
slope: -1.0688 |
slope: -1.0522 |
RMSD: 0.1481 |
RMSD: 2.5683 |
||
B3LYP/6-31+G(d,p) |
BMK/6-311G(d) |
slope: -1.0670 |
slope: -1.1169 |
RMSD: 0.1693 |
RMSD: 2.8975 |
||
B3LYP/6-31+G(d,p) |
BMK/6-311G(d) |
slope: -1.0791 |
slope: -1.1363 |
RMSD: 0.1489 |
RMSD: 2.7037 |
||
B3LYP/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope: -1.0628 |
slope: -1.0303 |
RMSD: 0.1115 |
RMSD: 1.7190 |
||
B3LYP/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope: -1.0724 |
slope: -1.0490 |
RMSD: 0.0958 |
RMSD: 2.1261 |
||
B3LYP/6-31+G(d,p) |
PBE0/6-311+G(2d,p) |
slope: -1.0652 |
slope: -1.0306 |
RMSD: 0.1140 |
RMSD: 1.7607 |
||
B3LYP/6-31+G(d,p) |
PBE0/6-311+G(2d,p) |
slope: -1.0747 |
slope: -1.0493 |
RMSD: 0.0989 |
RMSD: 2.1610 |
||
B3LYP/6-31+G(d,p) |
WC04/6-31G(d) |
slope: -1.0038 |
slope: -0.9047 |
RMSD: 0.1764 |
RMSD: 1.9859 |
||
B3LYP/6-31+G(d,p) |
WC04/6-31G(d) |
slope: -1.0124 |
slope: -0.9180 |
RMSD: 0.1512 |
RMSD: 2.2437 |
||
B3LYP/6-31+G(d,p) |
WP04/aug-cc-pVDZ |
slope: -1.0179 |
slope: -0.9695 |
RMSD: 0.0927 |
RMSD: 2.5070 |
||
B3LYP/6-31+G(d,p) |
WP04/aug-cc-pVDZ |
slope: -1.0274 |
slope: -0.9859 |
RMSD: 0.0770 |
RMSD: 3.0450 |
*G09 keyword is nmr=giao (default NMR method).
SCRF refers to default SCRF solvent calculation: scrf=(solvent=tetrahydrofuran).
PBE0 is invoked with pbe1pbe
WP04 and WC04 are invoked using iop statements and the BLYP functional in G09.
G09 keywords: For WP04, BLYP/BasisSet and iop(3/76=1000001189,3/77=0961409999,3/78=0000109999).
For WC04, use iop(3/76=1000007400,3/77=0999900001,3/78=0000109999).
Table #5 - Toluene
Source: PierensPie14a
Databases: See source reference
Computational Methods: Gas and Solvent-Phase DFT methods in G09.G09a
G09 Methods |
Scaling Factors |
Performance (RMSD = root mean square deviation (ppm)) |
|||||
Geometry |
NMR |
1H |
13C |
1H |
13C |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-31G(d) |
slope: -0.9893 |
slope: -1.0122 |
RMSD: 0.2103 |
RMSD: 2.1649 |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-31G(d) |
slope: -0.9943 |
slope: -1.0219 |
RMSD: 0.2235 |
RMSD: 2.1111 |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-311+G(2d,p) |
slope: -1.0355 |
slope: -1.0310 |
RMSD: 0.2266 |
RMSD: 2.0562 |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-311+G(2d,p) |
slope: -1.0391 |
slope: -1.0418 |
RMSD: 0.2451 |
RMSD: 2.1592 |
||
B3LYP/6-31+G(d,p) |
B3LYP/cc-pVDZ |
slope: -0.9959 |
slope: -0.9663 |
RMSD: 0.2057 |
RMSD: 2.2891 |
||
B3LYP/6-31+G(d,p) |
B3LYP/cc-pVDZ |
slope: -0.9992 |
slope: -0.9745 |
RMSD: 0.2214 |
RMSD: 2.1910 |
||
B3LYP/6-31+G(d,p) |
B3LYP/aug-cc-pVDZ |
slope: -1.0350 |
slope: -0.9869 |
RMSD: 0.2319 |
RMSD: 2.1612 |
||
B3LYP/6-31+G(d,p) |
B3LYP/aug-cc-pVDZ |
slope: -1.0388 |
slope: -0.9967 |
RMSD: 0.2474 |
RMSD: 2.3806 |
||
B3LYP/6-31+G(d,p) |
BMK/6-31G(d) |
slope: -1.0464 |
slope: -1.0349 |
RMSD: 0.2291 |
RMSD: 2.8705 |
||
B3LYP/6-31+G(d,p) |
BMK/6-31G(d) |
slope: -1.0511 |
slope: -1.0449 |
RMSD: 0.2490 |
RMSD: 2.7255 |
||
B3LYP/6-31+G(d,p) |
BMK/6-311G(d) |
slope: -1.0552 |
slope: -1.1168 |
RMSD: 0.2300 |
RMSD: 3.0840 |
||
B3LYP/6-31+G(d,p) |
BMK/6-311G(d) |
slope: -1.0608 |
slope: -1.1280 |
RMSD: 0.2485 |
RMSD: 2.9096 |
||
B3LYP/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope: -1.0501 |
slope: -1.0303 |
RMSD: 0.2273 |
RMSD: 1.7609 |
||
B3LYP/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope: -1.0543 |
slope: -1.0411 |
RMSD: 0.2484 |
RMSD: 1.8840 |
||
B3LYP/6-31+G(d,p) |
PBE0/6-311+G(2d,p) |
slope: -1.0525 |
slope: -1.0306 |
RMSD: 0.2276 |
RMSD: 1.8197 |
||
B3LYP/6-31+G(d,p) |
PBE0/6-311+G(2d,p) |
slope: -1.0566 |
slope: -1.0414 |
RMSD: 0.2486 |
RMSD: 1.9409 |
||
B3LYP/6-31+G(d,p) |
WC04/6-31G(d) |
slope: -0.9927 |
slope: -0.9048 |
RMSD: 0.2326 |
RMSD: 1.9073 |
||
B3LYP/6-31+G(d,p) |
WC04/6-31G(d) |
slope: -0.9963 |
slope: -0.9126 |
RMSD: 0.2453 |
RMSD: 2.0061 |
||
B3LYP/6-31+G(d,p) |
WP04/aug-cc-pVDZ |
slope: -1.0049 |
slope: -0.9697 |
RMSD: 0.2390 |
RMSD: 2.3346 |
||
B3LYP/6-31+G(d,p) |
WP04/aug-cc-pVDZ |
slope: -1.0090 |
slope: -0.9792 |
RMSD: 0.2585 |
RMSD: 2.6003 |
*G09 keyword is nmr=giao (default NMR method).
SCRF refers to default SCRF solvent calculation: scrf=(solvent=toluene).
PBE0 is invoked with pbe1pbe
WP04 and WC04 are invoked using iop statements and the BLYP functional in G09.
G09 keywords: For WP04, BLYP/BasisSet and iop(3/76=1000001189,3/77=0961409999,3/78=0000109999).
For WC04, use iop(3/76=1000007400,3/77=0999900001,3/78=0000109999).
Table #5 - Water
Source: PierensPie14a
Databases: See source reference
Computational Methods: Gas and Solvent-Phase DFT methods in G09.G09a
G09 Methods |
Scaling Factors |
Performance (RMSD = root mean square deviation (ppm)) |
|||||
Geometry |
NMR |
1H |
13C |
1H |
13C |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-31G(d) |
slope: -0.9921 |
slope: -0.9816 |
RMSD: 0.2195 |
RMSD: 3.5119 |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-31G(d) |
slope: -1.0055 |
slope: -1.0055 |
RMSD: 0.1713 |
RMSD: 2.7918 |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-311+G(2d,p) |
slope: -1.0403 |
slope: -1.0012 |
RMSD: 0.1769 |
RMSD: 3.2079 |
||
B3LYP/6-31+G(d,p) |
B3LYP/6-311+G(2d,p) |
slope: -1.0507 |
slope: -1.0282 |
RMSD: 0.1303 |
RMSD: 2.5518 |
||
B3LYP/6-31+G(d,p) |
B3LYP/cc-pVDZ |
slope: -0.9990 |
slope: -0.9390 |
RMSD: 0.2139 |
RMSD: 3.4930 |
||
B3LYP/6-31+G(d,p) |
B3LYP/cc-pVDZ |
slope: -1.0087 |
slope: -0.9596 |
RMSD: 0.1727 |
RMSD: 2.7378 |
||
B3LYP/6-31+G(d,p) |
B3LYP/aug-cc-pVDZ |
slope: -1.0423 |
slope: -0.9634 |
RMSD: 0.1837 |
RMSD: 2.9839 |
||
B3LYP/6-31+G(d,p) |
B3LYP/aug-cc-pVDZ |
slope: -1.0528 |
slope: -0.9883 |
RMSD: 0.1373 |
RMSD: 2.4796 |
||
B3LYP/6-31+G(d,p) |
BMK/6-31G(d) |
slope: -1.0471 |
slope: -1.0020 |
RMSD: 0.2348 |
RMSD: 3.9756 |
||
B3LYP/6-31+G(d,p) |
BMK/6-31G(d) |
slope: -1.0604 |
slope: -1.0267 |
RMSD: 0.1992 |
RMSD: 3.2205 |
||
B3LYP/6-31+G(d,p) |
BMK/6-311G(d) |
slope: -1.0560 |
slope: -1.0785 |
RMSD: 0.2339 |
RMSD: 4.3801 |
||
B3LYP/6-31+G(d,p) |
BMK/6-311G(d) |
slope: -1.0708 |
slope: -1.1059 |
RMSD: 0.1968 |
RMSD: 3.5919 |
||
B3LYP/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope: -1.0535 |
slope: -1.0006 |
RMSD: 0.1760 |
RMSD: 3.0358 |
||
B3LYP/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope: -1.0651 |
slope: -1.0275 |
RMSD: 0.1370 |
RMSD: 2.4198 |
||
B3LYP/6-31+G(d,p) |
PBE0/6-311+G(2d,p) |
slope: -1.0558 |
slope: -1.0006 |
RMSD: 0.1777 |
RMSD: 3.0780 |
||
B3LYP/6-31+G(d,p) |
PBE0/6-311+G(2d,p) |
slope: -1.0673 |
slope: -1.0275 |
RMSD: 0.1394 |
RMSD: 2.4926 |
||
B3LYP/6-31+G(d,p) |
WC04/6-31G(d) |
slope: -0.9953 |
slope: -0.8876 |
RMSD: 0.2590 |
RMSD: 2.7503 |
||
B3LYP/6-31+G(d,p) |
WC04/6-31G(d) |
slope: -1.0062 |
slope: -0.9073 |
RMSD: 0.2248 |
RMSD: 2.2835 |
||
B3LYP/6-31+G(d,p) |
WP04/aug-cc-pVDZ |
slope: -1.0121 |
slope: -0.9496 |
RMSD: 0.1582 |
RMSD: 2.7498 |
||
B3LYP/6-31+G(d,p) |
WP04/aug-cc-pVDZ |
slope: -1.0237 |
slope: -0.9736 |
RMSD: 0.1190 |
RMSD: 2.2506 |
*G09 keyword is nmr=giao (default NMR method).
SCRF refers to default SCRF solvent calculation: scrf=(solvent=water).
PBE0 is invoked with pbe1pbe
WP04 and WC04 are invoked using iop statements and the BLYP functional in G09.
G09 keywords: For WP04, BLYP/BasisSet and iop(3/76=1000001189,3/77=0961409999,3/78=0000109999).
For WC04, use iop(3/76=1000007400,3/77=0999900001,3/78=0000109999).
Table #6
Source: de Albuquerque, Ribeiro, and de AmorimAlb16a
Databases: See source reference
Computational Methods: mPW1PW91/6-31G(d)//mPW1PW91/6-31G(d) Gas-Phase
Methods |
Scaling Factors# |
Performance |
|||||
Geometry |
NMR |
1H |
13C |
1H |
13C |
||
mPW1PW91/6-31G(d) |
mPW1PW91/6-31G(d) |
|
slope: 1.0564 |
R2: 0.9987 |
*Gaussian keyword is nmr=giao (default NMR method).
#Corrected chemical shifts using these parameters are calculated as: δ(corrected) = slope x δ(computed) + intercept.
Table #7
Source: BenassiBen16a
Databases: See source referenceTan12a) was used to generate the factors and Probe Set (Tantillo, et al.Tan12a) was used to test the performance.
Computational Methods: SMD Chloroform Model on gas phase geometries in G09.G09a
G09 Methods |
Scaling Factors |
Performance (RMSD = root mean square deviation (ppm)) |
|||||
Geometry |
NMR |
1H |
13C |
1H Test Set |
1H Probe Set |
13C Test Set |
13C Probe Set |
B3LYP/6-311+G(2d,p) |
BLYP/6-311+G(2d,p) |
slope: -1.0618 |
slope: -1.0213 |
RMSD: 0.1460 |
RMSD: 0.1612 |
RMSD: 6.1626 |
RMSD: 3.3522 |
B3LYP/6-311+G(2d,p) |
BLYP/Def2TZVP |
slope: -1.0615 |
slope: -1.0186 |
RMSD: 0.1413 |
RMSD: 0.1638 |
RMSD: 6.3676 |
RMSD: 3.5220 |
B3LYP/6-311+G(2d,p) |
BLYP/DGTZVP |
slope: -1.0537 |
slope: -1.0607 |
RMSD: 0.1525 |
RMSD: 0.1526 |
RMSD: 6.2221 |
RMSD: 3.3810 |
B3LYP/6-311+G(2d,p) |
B3LYP/6-311+G(2d,p) |
slope: -1.0789 |
slope: -1.0471 |
RMSD: 0.1153 |
RMSD: 0.1524 |
RMSD: 4.9757 |
RMSD: 2.6892 |
B3LYP/6-311+G(2d,p) |
B3LYP/Def2TZVP |
slope: -1.0774 |
slope: -1.0472 |
RMSD: 0.1186 |
RMSD: 0.1631 |
RMSD: 5.0744 |
RMSD: 2.7692 |
B3LYP/6-311+G(2d,p) |
B3LYP/DGTZVP |
slope: -1.0701 |
slope: -1.0895 |
RMSD: 0.1450 |
RMSD: 0.1498 |
RMSD: 4.9623 |
RMSD: 2.7941 |
B3LYP/6-311+G(2d,p) |
CAM-B3LYP/6-311+G(2d,p) |
slope: -1.0932 |
slope: -1.0780 |
RMSD: 0.1157 |
RMSD: 0.1629 |
RMSD: 3.9355 |
RMSD: 2.7529 |
B3LYP/6-311+G(2d,p) |
CAM-B3LYP/Def2TZVP |
slope: -1.0923 |
slope: -1.0783 |
RMSD: 0.1256 |
RMSD: 0.1781 |
RMSD: 3.9534 |
RMSD: 2.7832 |
B3LYP/6-311+G(2d,p) |
CAM-B3LYP/DGTZVP |
slope: -1.0846 |
slope: -1.1207 |
RMSD: 0.1657 |
RMSD: 0.1672 |
RMSD: 3.8351 |
RMSD: 2.8877 |
B3LYP/6-311+G(2d,p) |
X3LYP/6-311+G(2d,p) |
slope: -1.0803 |
slope: -1.0500 |
RMSD: 0.1151 |
RMSD: 0.1547 |
RMSD: 4.8981 |
RMSD: 2.7078 |
B3LYP/6-311+G(2d,p) |
X3LYP/Def2TZVP |
slope: -1.0788 |
slope: -1.0501 |
RMSD: 0.1190 |
RMSD: 0.1656 |
RMSD: 4.9940 |
RMSD: 2.7850 |
B3LYP/6-311+G(2d,p) |
X3LYP/DGTZVP |
slope: -1.0718 |
slope: -1.0928 |
RMSD: 0.1467 |
RMSD: 0.1522 |
RMSD: 4.8763 |
RMSD: 2.8053 |
B3LYP/6-311+G(2d,p) |
mPW1LYP/6-311+G(2d,p) |
slope: -1.0804 |
slope: -1.0507 |
RMSD: 0.1140 |
RMSD: 0.1584 |
RMSD: 4.8053 |
RMSD: 2.7796 |
B3LYP/6-311+G(2d,p) |
mPW1LYP/Def2TZVP |
slope: -1.0786 |
slope: -1.0508 |
RMSD: 0.1182 |
RMSD: 0.1684 |
RMSD: 4.9104 |
RMSD: 2.8520 |
B3LYP/6-311+G(2d,p) |
mPW1LYP/DGTZVP |
slope: -1.0724 |
slope: -1.0945 |
RMSD: 0.1470 |
RMSD: 0.1544 |
RMSD: 4.7840 |
RMSD: 2.8694 |
B3LYP/6-311+G(2d,p) |
PW91/6-311+G(2d,p) |
slope: -1.0746 |
slope: -1.0211 |
RMSD: 0.1451 |
RMSD: 0.1592 |
RMSD: 5.7442 |
RMSD: 2.9790 |
B3LYP/6-311+G(2d,p) |
PW91/Def2TZVP |
slope: -1.0745 |
slope: -1.0242 |
RMSD: 0.1444 |
RMSD: 0.1659 |
RMSD: 5.8780 |
RMSD: 3.1126 |
B3LYP/6-311+G(2d,p) |
PW91/DGTZVP |
slope: -1.0672 |
slope: -1.0649 |
RMSD: 0.1614 |
RMSD: 0.1574 |
RMSD: 5.7468 |
RMSD: 2.9703 |
B3LYP/6-311+G(2d,p) |
B3PW916-311+G(2d,p) |
slope: -1.0903 |
slope: -1.0435 |
RMSD: 0.1195 |
RMSD: 0.1532 |
RMSD: 4.6514 |
RMSD: 2.4072 |
B3LYP/6-311+G(2d,p) |
B3PW91/Def2TZVP |
slope: -1.0884 |
slope: -1.0485 |
RMSD: 0.1260 |
RMSD: 0.1670 |
RMSD: 4.6752 |
RMSD: 2.4342 |
B3LYP/6-311+G(2d,p) |
B3PW91/DGTZVP |
slope: -1.0807 |
slope: -1.0888 |
RMSD: 0.1553 |
RMSD: 0.1581 |
RMSD: 4.6036 |
RMSD: 2.5270 |
B3LYP/6-311+G(2d,p) |
mPW1PW91/6-311+G(2d,p) |
slope: -1.0942 |
slope: -1.0466 |
RMSD: 0.1197 |
RMSD: 0.1592 |
RMSD: 4.4061 |
RMSD: 2.4351 |
B3LYP/6-311+G(2d,p) |
mPW1PW91/Def2TZVP |
slope: -1.0921 |
slope: -1.0529 |
RMSD: 0.1279 |
RMSD: 0.1734 |
RMSD: 4.4215 |
RMSD: 2.4549 |
B3LYP/6-311+G(2d,p) |
mPW1PW91/DGTZVP |
slope: -1.0854 |
slope: -1.0939 |
RMSD: 0.1601 |
RMSD: 0.1651 |
RMSD: 4.3526 |
RMSD: 2.5645 |
B3LYP/6-311+G(2d,p) |
PBE/6-311+G(2d,p) |
slope: -1.0769 |
slope: -1.0185 |
RMSD: 0.1457 |
RMSD: 0.1602 |
RMSD: 5.6621 |
RMSD: 2.9371 |
B3LYP/6-311+G(2d,p) |
PBE/Def2TZVP |
slope: -1.0760 |
slope: -1.0221 |
RMSD: 0.1457 |
RMSD: 0.1681 |
RMSD: 5.7621 |
RMSD: 3.0379 |
B3LYP/6-311+G(2d,p) |
PBE/DGTZVP |
slope: -1.0680 |
slope: -1.0614 |
RMSD: 0.1644 |
RMSD: 0.1603 |
RMSD: 5.6499 |
RMSD: 2.9244 |
B3LYP/6-311+G(2d,p) |
PBE0/6-311+G(2d,p) |
slope: -1.0962 |
slope: -1.0464 |
RMSD: 0.1218 |
RMSD: 0.1622 |
RMSD: 4.3606 |
RMSD: 2.4284 |
B3LYP/6-311+G(2d,p) |
PBE0/Def2TZVP |
slope: -1.0939 |
slope: -1.0533 |
RMSD: 0.1303 |
RMSD: 0.1772 |
RMSD: 4.3534 |
RMSD: 2.4325 |
B3LYP/6-311+G(2d,p) |
PBE0/DGTZVP |
slope: -1.0867 |
slope: -1.0932 |
RMSD: 0.1642 |
RMSD: 0.1691 |
RMSD: 4.2846 |
RMSD: 2.5295 |
B3LYP/6-311+G(2d,p) |
PBEh1PBE/6-311+G(2d,p) |
slope: -1.0953 |
slope: -1.0496 |
RMSD: 0.1212 |
RMSD: 0.1616 |
RMSD: 4.3583 |
RMSD: 2.4320 |
B3LYP/6-311+G(2d,p) |
PBEh1PBE/Def2TZVP |
slope: -1.0930 |
slope: -1.0558 |
RMSD: 0.1293 |
RMSD: 0.1764 |
RMSD: 4.3707 |
RMSD: 2.4499 |
B3LYP/6-311+G(2d,p) |
PBEh1PBE/DGTZVP |
slope: -1.0862 |
slope: -1.0964 |
RMSD: 0.1634 |
RMSD: 0.1682 |
RMSD: 4.2968 |
RMSD: 2.5452 |
B3LYP/6-311+G(2d,p) |
PW86PBE/6-311+G(2d,p) |
slope: -1.0698 |
slope: -1.0244 |
RMSD: 0.1440 |
RMSD: 0.1602 |
RMSD: 5.7242 |
RMSD: 2.9792 |
B3LYP/6-311+G(2d,p) |
PW86PBE/Def2TZVP |
slope: -1.0692 |
slope: -1.0243 |
RMSD: 0.1422 |
RMSD: 0.1664 |
RMSD: 5.8981 |
RMSD: 3.1329 |
B3LYP/6-311+G(2d,p) |
PW86PBE/DGTZVP |
slope: -1.0611 |
slope: -1.0648 |
RMSD: 0.1606 |
RMSD: 0.1575 |
RMSD: 5.7693 |
RMSD: 3.0219 |
B3LYP/6-311+G(2d,p) |
mPW1PBE/6-311+G(2d,p) |
slope: -1.0955 |
slope: -1.0452 |
RMSD: 0.1206 |
RMSD: 0.1600 |
RMSD: 4.3844 |
RMSD: 2.4298 |
B3LYP/6-311+G(2d,p) |
mPW1PBE/Def2TZVP |
slope: -1.0933 |
slope: -1.0522 |
RMSD: 0.1290 |
RMSD: 0.1744 |
RMSD: 4.3914 |
RMSD: 2.4448 |
B3LYP/6-311+G(2d,p) |
mPW1PBE/DGTZVP |
slope: -1.0866 |
slope: -1.0930 |
RMSD: 0.1615 |
RMSD: 0.1665 |
RMSD: 4.3251 |
RMSD: 2.5548 |
B3LYP/6-311+G(2d,p) |
mPW3PBE/6-311+G(2d,p) |
slope: -1.0910 |
slope: -1.0436 |
RMSD: 0.1204 |
RMSD: 0.1555 |
RMSD: 4.6463 |
RMSD: 2.4279 |
B3LYP/6-311+G(2d,p) |
mPW3PBE/Def2TZVP |
slope: -1.0892 |
slope: -1.0491 |
RMSD: 0.1270 |
RMSD: 0.1687 |
RMSD: 4.6803 |
RMSD: 2.4673 |
B3LYP/6-311+G(2d,p) |
mPW3PBE/DGTZVP |
slope: -1.0822 |
slope: -1.0899 |
RMSD: 0.1572 |
RMSD: 0.1601 |
RMSD: 4.6006 |
RMSD: 2.5327 |
B3LYP/6-311+G(2d,p) |
HISSbPBE/6-311+G(2d,p) |
slope: -1.1057 |
slope: -1.0817 |
RMSD: 0.1360 |
RMSD: 0.1814 |
RMSD: 3.7742 |
RMSD: 3.0132 |
B3LYP/6-311+G(2d,p) |
HISSbPBE/Def2TZVP |
slope: -1.1038 |
slope: -1.0882 |
RMSD: 0.1469 |
RMSD: 0.1991 |
RMSD: 3.7161 |
RMSD: 2.9932 |
B3LYP/6-311+G(2d,p) |
HISSbPBE/DGTZVP |
slope: -1.0963 |
slope: -1.1290 |
RMSD: 0.1830 |
RMSD: 0.1929 |
RMSD: 3.7109 |
RMSD: 3.1892 |
B3LYP/6-311+G(2d,p) |
OHSE1PBE/6-311+G(2d,p) |
slope: -1.0942 |
slope: -1.0484 |
RMSD: 0.1214 |
RMSD: 0.1608 |
RMSD: 4.4317 |
RMSD: 2.4339 |
B3LYP/6-311+G(2d,p) |
OHSE1PBE/Def2TZVP |
slope: -1.0912 |
slope: -1.0547 |
RMSD: 0.1279 |
RMSD: 0.1735 |
RMSD: 4.4562 |
RMSD: 2.4378 |
B3LYP/6-311+G(2d,p) |
OHSE1PBE/DGTZVP |
slope: -1.0850 |
slope: -1.0949 |
RMSD: 0.1619 |
RMSD: 0.1669 |
RMSD: 4.3751 |
RMSD: 2.5458 |
B3LYP/6-311+G(2d,p) |
OHSE2PBE/6-311+G(2d,p) |
slope: -1.0935 |
slope: -1.0488 |
RMSD: 0.1203 |
RMSD: 0.1585 |
RMSD: 4.4402 |
RMSD: 2.4200 |
B3LYP/6-311+G(2d,p) |
OHSE2PBE/Def2TZVP |
slope: -1.0912 |
slope: -1.0547 |
RMSD: 0.1279 |
RMSD: 0.1735 |
RMSD: 4.4562 |
RMSD: 2.4378 |
B3LYP/6-311+G(2d,p) |
OHSE2PBE/DGTZVP |
slope: -1.0840 |
slope: -1.0951 |
RMSD: 0.1603 |
RMSD: 0.1650 |
RMSD: 4.3871 |
RMSD: 2.5418 |
B3LYP/6-311+G(2d,p) |
HSEH1PBE/6-311+G(2d,p) |
slope: -1.0942 |
slope: -1.0484 |
RMSD: 0.1214 |
RMSD: 0.1608 |
RMSD: 4.4316 |
RMSD: 2.4339 |
B3LYP/6-311+G(2d,p) |
HSEH1PBE/Def2TZVP |
slope: -1.0920 |
slope: -1.0544 |
RMSD: 0.1290 |
RMSD: 0.1754 |
RMSD: 4.4491 |
RMSD: 2.4564 |
B3LYP/6-311+G(2d,p) |
HSEH1PBE/DGTZVP |
slope: -1.0850 |
slope: -1.0949 |
RMSD: 0.1619 |
RMSD: 0.1669 |
RMSD: 4.3749 |
RMSD: 2.5458 |
B3LYP/6-311+G(2d,p) |
M06-HF/6-311+G(2d,p) |
slope: -1.2999 |
slope: -1.4603 |
RMSD: 0.3203 |
RMSD: 0.3502 |
RMSD: 5.8490 |
RMSD: 8.1053 |
B3LYP/6-311+G(2d,p) |
M06-HF/Def2TZVP |
slope: -1.2921 |
slope: -1.4809 |
RMSD: 0.3295 |
RMSD: 0.3607 |
RMSD: 5.6719 |
RMSD: 7.8193 |
B3LYP/6-311+G(2d,p) |
M06-HF/DGTZVP |
slope: -1.2912 |
slope: -1.5251 |
RMSD: 0.3763 |
RMSD: 0.3677 |
RMSD: 5.7643 |
RMSD: 7.9000 |
B3LYP/6-311+G(2d,p) |
M06-L/6-311+G(2d,p) |
slope: -1.0652 |
slope: -0.9508 |
RMSD: 0.1356 |
RMSD: 0.1416 |
RMSD: 5.9487 |
RMSD: 3.0676 |
B3LYP/6-311+G(2d,p) |
M06-L/Def2TZVP |
slope: -1.0639 |
slope: -0.9512 |
RMSD: 0.1343 |
RMSD: 0.1524 |
RMSD: 5.8374 |
RMSD: 3.1044 |
B3LYP/6-311+G(2d,p) |
M06-L/DGTZVP |
slope: -1.0534 |
slope: -0.9932 |
RMSD: 0.1287 |
RMSD: 0.1437 |
RMSD: 6.1338 |
RMSD: 3.0722 |
B3LYP/6-311+G(2d,p) |
M06-2X/6-311+G(2d,p) |
slope: -1.1756 |
slope: -1.1762 |
RMSD: 0.1667 |
RMSD: 0.2316 |
RMSD: 3.9801 |
RMSD: 3.9070 |
B3LYP/6-311+G(2d,p) |
M06-2X/Def2TZVP |
slope: -1.1731 |
slope: -1.1876 |
RMSD: 0.1781 |
RMSD: 0.2461 |
RMSD: 3.8469 |
RMSD: 3.8387 |
B3LYP/6-311+G(2d,p) |
M06-2X/DGTZVP |
slope: -1.1679 |
slope: -1.2295 |
RMSD: 0.2262 |
RMSD: 0.2486 |
RMSD: 3.9741 |
RMSD: 4.0524 |
B3LYP/6-311+G(2d,p) |
MN12-L/6-311+G(2d,p) |
slope: -1.0249 |
slope: -0.8410 |
RMSD: 0.1482 |
RMSD: 0.1700 |
RMSD: 5.3050 |
RMSD: 3.6389 |
B3LYP/6-311+G(2d,p) |
MN12-L/Def2TZVP |
slope: -1.0184 |
slope: -0.8450 |
RMSD: 0.1451 |
RMSD: 0.1705 |
RMSD: 5.6170 |
RMSD: 3.8828 |
B3LYP/6-311+G(2d,p) |
MN12-L/DGTZVP |
slope: -1.0184 |
slope: -0.8858 |
RMSD: 0.1445 |
RMSD: 0.1610 |
RMSD: 5.4516 |
RMSD: 3.8396 |
B3LYP/6-311+G(2d,p) |
MN12-SX/6-311+G(2d,p) |
slope: -1.0724 |
slope: -0.9353 |
RMSD: 0.1206 |
RMSD: 0.1642 |
RMSD: 4.2377 |
RMSD: 3.0032 |
B3LYP/6-311+G(2d,p) |
MN12-SX/Def2TZVP |
slope: -1.0685 |
slope: -0.9434 |
RMSD: 0.1242 |
RMSD: 0.1733 |
RMSD: 4.4211 |
RMSD: 3.2421 |
B3LYP/6-311+G(2d,p) |
MN12-SX/DGTZVP |
slope: -1.0705 |
slope: -0.9394 |
RMSD: 0.1102 |
RMSD: 0.1397 |
RMSD: 4.3131 |
RMSD: 3.2205 |
B3LYP/6-311+G(2d,p) |
SOGGA11-X/6-311+G(2d,p) |
slope: -1.0948 |
slope: -1.0258 |
RMSD: 0.1209 |
RMSD: 0.1740 |
RMSD: 3.8111 |
RMSD: 2.7028 |
B3LYP/6-311+G(2d,p) |
SOGGA11-X/Def2TZVP |
slope: -1.0876 |
slope: -1.0349 |
RMSD: 0.1272 |
RMSD: 0.1832 |
RMSD: 3.7686 |
RMSD: 2.6516 |
B3LYP/6-311+G(2d,p) |
SOGGA11-X/DGTZVP |
slope: -1.0862 |
slope: -1.0748 |
RMSD: 0.1688 |
RMSD: 0.1782 |
RMSD: 3.7613 |
RMSD: 2.8663 |
B3LYP/6-311+G(2d,p) |
ωB97XD/6-311+G(2d,p) |
slope: -1.0998 |
slope: -1.0567 |
RMSD: 0.1248 |
RMSD: 0.1664 |
RMSD: 3.9015 |
RMSD: 2.6158 |
B3LYP/6-311+G(2d,p) |
ωB97XD/Def2TZVP |
slope: -1.0988 |
slope: -1.0632 |
RMSD: 0.1372 |
RMSD: 0.1820 |
RMSD: 3.9160 |
RMSD: 2.5863 |
B3LYP/6-311+G(2d,p) |
ωB97XD/DGTZVP |
slope: -1.0920 |
slope: -1.1051 |
RMSD: 0.1728 |
RMSD: 0.1765 |
RMSD: 3.8807 |
RMSD: 2.7896 |
B3LYP/6-311+G(2d,p) |
APF/6-311+G(2d,p) |
slope: -1.0903 |
slope: -1.0435 |
RMSD: 0.1195 |
RMSD: 0.1532 |
RMSD: 4.6514 |
RMSD: 2.4072 |
B3LYP/6-311+G(2d,p) |
APF/Def2TZVP |
slope: -1.0884 |
slope: -1.0485 |
RMSD: 0.1260 |
RMSD: 0.1670 |
RMSD: 4.6752 |
RMSD: 2.4342 |
B3LYP/6-311+G(2d,p) |
APF/DGTZVP |
slope: -1.0807 |
slope: -1.0888 |
RMSD: 0.1553 |
RMSD: 0.1581 |
RMSD: 4.6036 |
RMSD: 2.5270 |
B3LYP/6-311+G(2d,p) |
BMK/6-311+G(2d,p) |
slope: -1.1472 |
slope: -1.1534 |
RMSD: 0.1433 |
RMSD: 0.1981 |
RMSD: 4.1353 |
RMSD: 3.2409 |
B3LYP/6-311+G(2d,p) |
BMK/Def2TZVP |
slope: -1.1458 |
slope: -1.1567 |
RMSD: 0.1545 |
RMSD: 0.2160 |
RMSD: 4.2128 |
RMSD: 3.4097 |
B3LYP/6-311+G(2d,p) |
BMK/DGTZVP |
slope: -1.1350 |
slope: -1.1970 |
RMSD: 0.1845 |
RMSD: 0.2077 |
RMSD: 4.4009 |
RMSD: 3.6726 |
B3LYP/6-311+G(2d,p) |
VSXC/6-311+G(2d,p) |
slope: -1.0558 |
slope: -0.9513 |
RMSD: 0.1545 |
RMSD: 0.1615 |
RMSD: 6.5291 |
RMSD: 3.8234 |
B3LYP/6-311+G(2d,p) |
VSXC/Def2TZVP |
slope: -1.0534 |
slope: -0.9612 |
RMSD: 0.1513 |
RMSD: 0.1663 |
RMSD: 6.8199 |
RMSD: 4.0938 |
B3LYP/6-311+G(2d,p) |
VSXC/DGTZVP |
slope: -1.0546 |
slope: -0.9563 |
RMSD: 0.1674 |
RMSD: 0.1661 |
RMSD: 6.6215 |
RMSD: 3.9201 |
B3LYP/6-311+G(2d,p) |
WC04/6-311+G(2d,p) |
slope: -1.0845 |
slope: -0.9941 |
RMSD: 0.1528 |
RMSD: 0.2348 |
RMSD: 3.7128 |
RMSD: 5.0000 |
B3LYP/6-311+G(2d,p) |
WC04/Def2TZVP |
slope: -1.0770 |
slope: -1.0007 |
RMSD: 0.1592 |
RMSD: 0.2433 |
RMSD: 3.7511 |
RMSD: 4.9240 |
B3LYP/6-311+G(2d,p) |
WC04/DGTZVP |
slope: -1.0753 |
slope: -1.0457 |
RMSD: 0.1942 |
RMSD: 0.2292 |
RMSD: 3.6838 |
RMSD: 5.0310 |
B3LYP/6-311+G(2d,p) |
WP04/6-311+G(2d,p) |
slope: -1.0507 |
slope: -1.0326 |
RMSD: 0.1092 |
RMSD: 0.1226 |
RMSD: 6.2561 |
RMSD: 2.9402 |
B3LYP/6-311+G(2d,p) |
WP04/Def2TZVP |
slope: -1.0630 |
slope: -1.0392 |
RMSD: 0.1399 |
RMSD: 0.1297 |
RMSD: 6.3912 |
RMSD: 2.8881 |
B3LYP/6-311+G(2d,p) |
WP04/DGTZVP |
slope: -1.0420 |
slope: -1.0743 |
RMSD: 0.1184 |
RMSD: 0.1160 |
RMSD: 6.3652 |
RMSD: 3.1755 |
B3LYP/6-311+G(2d,p) |
HF/6-311+G(2d,p) |
slope: -1.1120 |
slope: -1.0822 |
RMSD: 0.1906 |
RMSD: 0.2435 |
RMSD: 3.7133 |
RMSD: 5.4233 |
B3LYP/6-311+G(2d,p) |
HF/Def2TZVP |
slope: -1.1056 |
slope: -1.0924 |
RMSD: 0.1970 |
RMSD: 0.2565 |
RMSD: 3.6312 |
RMSD: 5.3588 |
B3LYP/6-311+G(2d,p) |
HF/DGTZVP |
slope: -1.1041 |
slope: -1.1389 |
RMSD: 0.2277 |
RMSD: 0.2471 |
RMSD: 3.6885 |
RMSD: 5.5853 |
B3LYP/6-311+G(2d,p) |
MP2/6-311+G(2d,p) |
slope: -1.0955 |
slope: -1.0132 |
RMSD: 0.1894 |
RMSD: 0.1788 |
RMSD: 2.7131 |
RMSD: 3.5389 |
B3LYP/6-311+G(2d,p) |
MP2/Def2TZVP |
slope: -1.0823 |
slope: -1.0704 |
RMSD: 0.1471 |
RMSD: 0.1604 |
RMSD: 4.5951 |
RMSD: 2.3998 |
B3LYP/6-311+G(2d,p) |
MP2/DGTZVP |
slope: -1.0807 |
slope: -1.0888 |
RMSD: 0.1553 |
RMSD: 0.1581 |
RMSD: 4.6036 |
RMSD: 2.5270 |
*G09 keyword is nmr=giao (default NMR method).
SCRF refers to SMD implicit solvent model with chloroform and default radii.
G09 keyword: scrf=(solvent=chcl3,smd)
Table #8
Source: Kutateladze and ReddyKut17a
Databases: See source reference
Computational Methods: Gas phase ωB97xD/6-31G(d)//B3LYP/6-31G(d)
Quadratic Scaling Factors* |
|||
a(I2) |
b(I1) |
c(I0) |
|
C-S |
-1.571 × 10-4 |
0.9959 |
8.28 |
C-Cl |
-3.661 × 10-4 |
1.0477 |
7.69 |
C-Br |
-2.370 × 10-4 |
0.9810 |
16.62 |
C-I |
8.764 × 10-4 |
0.6830 |
50.34 |
*Icorr = aI2 + bI + c
Chemical shifts in ppm calculated as δ = 201.8 - 1.044Icorr
sp2, sp, and certain other C atoms require additional empirical corrections as detailed in the reference; see SI table S2.
Table #9
Source: Rzepa et al.Rze18a
Databases: See source reference
Computational Methods: CPCM (various solvents) ωB97xD/aug-cc-pvDZ, B3LYP+GD3BJ/aug-cc-pvDZ, and ωB97xD/ag-pcSseg-1
Methods |
Scaling Factors |
|
Geometry |
NMR |
11B |
ωB97xD/aug-cc-pvDZ |
ωB97xD/aug-cc-pvDZ |
slope:1.032± 0.031 |
excluding BBr3 and BCl3 |
slope:1.007±0.009 |
|
B3LYP+GD3BJ/aug-cc-pvDZ |
B3LYP+GD3BJ/aug-cc-pvDZ |
slope:1.046±0.036 |
excluding BBr3 and BCl3 |
slope:1.016±0.009 |
|
ωB97xD/aug-pcSseg-1 |
ωB97xD/aug-pcSseg-1 |
slope:1.113±0.039 |
excluding BBr3 and BCl3 |
slope:1.079±0.011 |
|
additional exclusions* |
slope:1.043±0.016 |
*Complete details, including all computational files are available in the referenced publication.
Table #10a
Source: Yu et al.Yu19a
Databases: See source reference
Computational Methods: Gas-Phase and THF Solvent (SMD model) DFT methods in G09G09a utilizing the GIAO NMR method.
G09 Methods |
Scaling Factors |
Performance (RMSD = root mean square deviation (ppm)) |
|
Geometry |
NMR |
11B |
|
B3LYP/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope:
-1.0869 |
RMSD:
3.40 |
B3LYP/6-311+G(2d,p) |
mPW1PW91/6-311+G(2d,p) |
slope:
-1.0877 |
RMSD:
3.40 |
B3LYP/6-31+G(d,p) |
PBE0/6-311+G(2d,p) |
slope:
-1.0959 |
RMSD:
3.40 |
B3LYP/6-311+G(2d,p) |
PBE0/6-311+G(2d,p) |
slope:
-1.0967 |
RMSD:
3.41 |
M062X/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope:
-1.1050 |
RMSD:
3.45 |
M062X/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope:
-1.1170 |
RMSD:
3.55 |
M062X/6-311+G(2d,p) |
mPW1PW91/6-311+G(2d,p) |
slope:
-1.1014 |
RMSD:
3.50 |
B3LYP/cc-pVDZ |
B3LYP/cc-pVDZ |
slope:
-1.0104 |
RMSD:
3.41 |
B3LYP/cc-pVDZ |
B3LYP/cc-pVDZ |
slope:
-1.0386 |
RMSD:
3.31 |
B3LYP/cc-pVTZ |
B3LYP/cc-pVTZ |
slope:
-1.0824 |
RMSD:
3.45 |
*G09 keyword is nmr=giao (default NMR method).
SCRF refers to SMD implicit solvent model with THF and default radii.
int=ultrafine included for all M06 calculations
Table #10b
Source: Yu et al.Yu19a
Databases: See source reference
Computational Methods: Gas-Phase and THF Solvent (CPCM model) DFT methods in G09G09a utilizing the GIAO NMR method.
G09 Methods |
Scaling Factors |
Performance (RMSD = root mean square deviation (ppm)) |
|
Geometry |
NMR |
11B |
|
B3LYP/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope:
-1.0851 |
RMSD:
3.38 |
B3LYP/6-311+G(2d,p) |
mPW1PW91/6-311+G(2d,p) |
slope:
-1.0867 |
RMSD:
3.40 |
B3LYP/6-31+G(d,p) |
PBE0/6-311+G(2d,p) |
slope:
-1.0941 |
RMSD:
3.39 |
B3LYP/6-311+G(2d,p) |
PBE0/6-311+G(2d,p) |
slope:
-1.0956 |
RMSD:
3.40 |
M062X/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope:
-1.0903 |
RMSD:
3.48 |
M062X/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope:
-1.1386 |
RMSD:
3.34 |
M062X/6-311+G(2d,p) |
mPW1PW91/6-311+G(2d,p) |
slope:
-1.1003 |
RMSD:
3.50 |
B3LYP/cc-pVDZ |
B3LYP/cc-pVDZ |
slope:
-1.0078 |
RMSD:
3.37 |
B3LYP/cc-pVDZ |
B3LYP/cc-pVDZ |
slope:
-1.0442 |
RMSD:
3.21 |
B3LYP/cc-pVTZ |
B3LYP/cc-pVTZ |
slope:
-1.0823 |
RMSD:
3.44 |
*G09 keyword is nmr=giao (default NMR method).
SCRF refers to CPCM implicit solvent model with THF and default radii.
int=ultrafine included for all M06 calculations
Table #11a
Source: Yu, H.; Gao, P; Wang, X.Yu19b
Databases: See source reference
Computational Methods: Gas-Phase and Chloroform Solvent (SMD model) DFT methods in G09G09a utilizing the GIAO NMR method.
G09 Methods |
Scaling Factors |
Performance (RMSD = root mean square deviation (ppm)) |
|
Geometry |
NMR |
15N |
|
B3LYP/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope:
-1.0180 |
RMSD:
6.11 |
B3LYP/6-311+G(2d,p) |
mPW1PW91/6-311+G(2d,p) |
slope:
-1.0139 |
RMSD:
5.97 |
B3LYP/6-31+G(d,p) |
PBE0/6-311+G(2d,p) |
slope:
-1.0216 |
RMSD:
5.91 |
B3LYP/6-311+G(2d,p) |
PBE0/6-311+G(2d,p) |
slope:
-1.0086 |
RMSD:
5.86 |
M062X/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope:
-0.9915 |
RMSD:
5.30 |
M062X/6-311+G(2d,p) |
mPW1PW91/6-311+G(2d,p) |
slope:
-0.9909 |
RMSD:
5.35 |
B3LYP/cc-pVDZ |
B3LYP/cc-pVDZ |
slope:
-0.9766 |
RMSD:
6.67 |
*G09 keyword is nmr=giao (default NMR method).
SCRF refers to SMD implicit solvent model with chloroform and default radii.
int=ultrafine included for all M06 calculations
Table #11b
Source: Yu, H.; Gao, P; Wang, X.Yu19b
Databases: See source reference
Computational Methods: Gas-Phase and DMSO Solvent (SMD model) DFT methods in G09G09a utilizing the GIAO NMR method.
G09 Methods |
Scaling Factors |
Performance (RMSD = root mean square deviation (ppm)) |
|
Geometry |
NMR |
15N |
|
B3LYP/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope:
-0.9981 |
RMSD:
8.04 |
B3LYP/6-311+G(2d,p) |
mPW1PW91/6-311+G(2d,p) |
slope:
-0.9917 |
RMSD:
7.74 |
B3LYP/6-31+G(d,p) |
PBE0/6-311+G(2d,p) |
slope:
-0.9928 |
RMSD:
5.28 |
B3LYP/6-311+G(2d,p) |
PBE0/6-311+G(2d,p) |
slope:
-0.9874 |
RMSD:
5.05 |
M062X/6-31+G(d,p) |
mPW1PW91/6-311+G(2d,p) |
slope:
-0.9687 |
RMSD:
7.26 |
alternate training database |
slope:
-0.9768 |
RMSD:
1.18 |
|
M062X/6-311+G(2d,p) |
mPW1PW91/6-311+G(2d,p) |
slope:
-0.9653 |
RMSD:
7.12 |
alternate training database |
slope:
-0.9589 |
RMSD:
1.38 |
|
B3LYP/cc-pVDZ |
B3LYP/cc-pVDZ |
slope:
-0.9578 |
RMSD:
7.00 |
alternate training database |
slope:
-0.9222 |
RMSD:
1.99 |
*G09 keyword is nmr=giao (default NMR method).
SCRF refers to SMD implicit solvent model with DMSO and default radii.
int=ultrafine included for all M06 calculations