Skip to main content
. Author manuscript; available in PMC: 2017 Aug 21.
Published in final edited form as: Phys Chem Chem Phys. 2016 Jul 19;18(31):21686–21709. doi: 10.1039/c6cp01831a

Table 1.

Linear regression parameters and rms errors for the 1H, 13C, 15N and 17O test sets using two-body fragment, cluster/fragment (with a 4 Å cluster), and GIPAW calculations. All cluster and fragment calculations employ the mixed basis, electrostatic embedding and a two-body fragment cut off of 6 Å. We recommend these scaling parameters be used for general applications.

Two-body Fragment Cluster/Fragment GIPAW
Atom Functional RMSE Slope Intercept RMSE Slope Intercept
Hydrogen OPBE 0.34 −0.9391 29.28 0.36 −0.9324 29.05
PBE 0.34 −0.9335 29.05 0.36 −0.9260 28.78 0.43 −0.8730 27.19
TPSS 0.33 −0.9366 29.46 0.35 −0.9291 29.20
TPSSh 0.33 −0.9294 29.27 0.35 −0.9238 29.07
PBE0 0.34 −0.9169 28.69 0.35 −0.9111 28.49
B3LYP 0.33 −0.9210 28.95 0.35 −0.9140 28.71
Carbon OPBE 1.90 −1.0603 194.78 1.91 −1.0592 194.66
PBE 2.09 −1.0273 180.43 2.12 −1.0240 180.25 2.18 −0.9902 169.19
TPSS 2.16 −1.0442 185.91 2.21 −1.0419 185.75
TPSSh 1.84 −1.0179 184.94 1.86 −1.0162 184.82
PBE0 1.48 −0.9676 179.58 1.47 −0.9661 179.49
B3LYP 1.51 −0.9702 173.83 1.52 −0.9685 173.70
Nitrogen OPBE 6.11 −1.1296 215.63 6.52 −1.1067 215.41
PBE 5.48 −1.0808 197.53 5.83 −1.0609 197.72 5.40 −1.0165 184.98
TPSS 5.55 −1.1061 206.39 5.90 −1.0859 206.27
TPSSh 4.97 −1.0797 205.63 5.26 −1.0616 205.52
PBE0 4.20 −1.0201 197.84 4.06 −0.9997 197.15
B3LYP 4.20 −1.0177 191.02 4.34 −0.9996 191.18
Oxygen OPBE 11.01 −1.1461 278.91 8.85 −1.1347 281.53
PBE 11.56 −1.1440 262.61 8.79 −1.1291 264.15 7.20 −1.0663 248.30
TPSS 11.35 −1.1632 276.67 11.35 −1.1505 278.32
TPSSh 10.63 −1.1265 278.45 8.33 −1.1153 280.05
PBE0 9.80 −1.0607 270.18 7.55 −1.0502 271.60
B3LYP 9.96 −1.0646 264.15 7.48 −1.0551 266.32