National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.G.11.

Comparison of polarizabilities across model chemistries

rms differences between experimental and calculated polarizabilities are shown in the following table. The superscript refers to how many molecules have data. Units are Å3
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z Sadlej_pVTZ
hartree fock HF 0.325248 0.208257 0.185258 0.170256 0.098562 0.146266 0.080384 0.118258 0.110265 0.110251 0.066210 0.146251 0.113270 0.081260 0.099106 0.046212 0.055240 0.12176 0.099167 0.32958
density functional LSDA 0.325238 0.141246 0.137247 0.127237 0.116234 0.107249 0.069248 0.091235 0.084248 0.088247   0.11763 0.093249 0.060247   0.057235 0.07961   0.091123  
SVWN   0.151226     0.122225 0.18662 0.075230 0.15460 0.14362 0.14262   0.122227 0.16862 0.09562   0.09056 0.08555      
BLYP 0.318227 0.203130 0.193127 0.191125 0.101333 0.157134 0.116134 0.133127 0.080258 0.085250   0.10366 0.082256 0.085128   0.054205 0.11945   0.23438  
B1B95 0.329248 0.138257 0.140260 0.135257 0.123253 0.116264 0.068247 0.096260 0.091262 0.090262   0.13267 0.098264 0.065265   0.040247 0.047183   0.092135  
B3LYP 0.319240 0.138256 0.138256 0.131254 0.117258 0.112266 0.074263 0.095257 0.089265 0.094258 0.047175 0.118250 0.100239 0.063265 0.14174 0.043245 0.065176 0.14571 0.082171 0.17260
B3LYPultrafine   0.25950     0.120228 0.19351 0.074105 0.16949       0.13452 0.16963 0.062156   0.08157 0.056217      
B3PW91 0.333227 0.222130 0.206129 0.204127 0.177127 0.162135 0.102155 0.134130 0.088259 0.094247   0.12767 0.135128 0.083130   0.041205 0.015103   0.16840  
mPW1PW91 0.327237 0.232130 0.149246 0.134256 0.182128 0.168135 0.116136 0.139130 0.090262 0.096247   0.13367 0.138131 0.062265   0.042227 0.11462   0.084135  
M06-2X 0.56167 0.27566 0.133241 0.23967 0.133234 0.20269 0.11969 0.18367 0.17169 0.103138   0.13967 0.19168 0.080135   0.07361 0.036127      
PBEPBE 0.327227 0.139245 0.136241 0.125236 0.109245 0.105247 0.068247 0.086244 0.078260 0.085248 0.046183 0.10866 0.089242 0.056250   0.053205 0.042154   0.082136 0.16360
PBEPBEultrafine   0.24250     0.089317 0.17950 0.10654 0.15448       0.12352 0.15761 0.09061   0.09556 0.08958      
PBE1PBE 0.56263 0.26263 0.26263 0.23263 0.133226 0.20764 0.11465 0.17363 0.16165 0.15665   0.13266 0.18065 0.10865   0.07459 0.07158      
HSEh1PBE 0.55567 0.158240 0.25867 0.22867 0.129236 0.19669 0.080246 0.17067 0.15869 0.15169   0.12967 0.18069 0.068245   0.07361 0.06861      
TPSSh   0.30339 0.29239 0.26539 0.125228 0.22241 0.078231 0.20139       0.16840 0.20941 0.065233   0.11539 0.10739      
wB97X-D     0.160238   0.133235   0.085238   0.100240     0.100239 0.088238 0.070240     0.047236      
B97D3   0.149228     0.117227       0.084232               0.052223      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z Sadlej_pVTZ
Moller Plesset perturbation MP2 0.66442 0.166192 0.166190 0.137193 0.115301 0.127198 0.093198 0.091388 0.18254 0.124121   0.15952 0.112178 0.093134   0.040143 0.040171   0.11154 0.263113
MP2=FULL 0.60946 0.25664 0.27557 0.24258 0.20868 0.18269 0.12470 0.16565 0.18653 0.117114   0.17745 0.17863 0.13267   0.11444 0.069129     0.11558
B2PLYP 0.60245 0.28846 0.28246 0.24646 0.112280 0.21548 0.12753 0.18846 0.17448 0.106116   0.15547 0.19748 0.069265   0.09946 0.042111      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z Sadlej_pVTZ
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.