National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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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 0.53779 0.18992 0.18193 0.17389 0.121179 0.14698 0.093130 0.14893 0.13696 0.13384 0.08090 0.27983 0.136100 0.10098 0.08366 0.05587 0.05490 0.07751 0.12475 0.33557
density functional LSDA 0.56575 0.19978 0.19178 0.20076 0.18376 0.16683 0.12583 0.16976 0.15383 0.14583     0.16083 0.12683   0.11483     0.20146  
SVWN   0.21969     0.20869   0.15371         0.28486                
BLYP 0.59167 0.30842 0.27442 0.35239 0.176105 0.27646 0.22247 0.27943 0.14592 0.13883     0.14191 0.21642   0.06986        
B1B95 0.59985 0.18292 0.17093 0.18590 0.17089 0.15796 0.11582 0.14593 0.13895 0.11194     0.14297 0.10698   0.04895 0.10663   0.15758  
B3LYP 0.55875 0.18593 0.17593 0.18491 0.17092 0.15898 0.11797 0.15493 0.14595 0.14485 0.05270 0.29183 0.15193 0.11397 0.17449 0.09392 0.10778 0.16849 0.14673 0.17958
B3LYPultrafine         0.19472   0.09338             0.08354     0.12468      
B3PW91 0.59068 0.26243 0.22543 0.27241 0.24141 0.21246 0.15251 0.20944 0.12792 0.12582     0.19843 0.15244   0.03985 0.02748      
mPW1PW91 0.56274 0.27043 0.19080 0.17189 0.24741 0.21347 0.16248 0.21743 0.12794 0.12982     0.19944 0.09397   0.03888     0.12957  
M06-2X     0.17386   0.20575         0.11254       0.09154     0.02754      
PBEPBE 0.59667 0.19878 0.18877 0.18974 0.16578 0.15581 0.10881 0.15078 0.12693 0.12782 0.03474   0.14383 0.11185   0.04474 0.03867   0.15657 0.17058
PBEPBEultrafine         0.114107                              
PBE1PBE         0.19471                              
HSEh1PBE   0.19779     0.18477   0.12281             0.11185            
TPSSh         0.17866   0.10770             0.10270            
wB97X-D     0.20669   0.17967       0.14971         0.10471     0.06971      
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   0.24672 0.25672 0.21574 0.170113 0.18577 0.17377 0.145139   0.18142     0.13972 0.10959   0.03564 0.09657   0.13938 0.268111
MP2=FULL                   0.14639             0.13056     0.11857
B2PLYP         0.17291         0.13142       0.12280     0.02842      
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.