National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

IV.D.3.a. (XVIII.A.3.)

List of species whose point group differs from experiment

The following tables lists how many species have a point group that differs from the experimental point group at that level of theory.
Note: There are some species that have different conformations but still have the same point group at different levels of theory.
Click on an entry for a list of the species that differ.
Methods with predefined basis sets
semi-empirical AM1 25
PM3 72
PM6 63
composite G2 36
G3 35
G3B3 32
G3MP2 4
G4 67
CBS-Q 37
molecular mechanics DREIDING 71

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pV(Q+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
hartree fock HF 62 58 48 47 123 41 91 41 43 46 33 2 61 42 42 12 36 42 9 26 1      
ROHF 6 9 6 5 13 9 8 10 5 4     1 11 8 3 3 3 1 2 1      
density functional LSDA 81 72 71 64 56 64 64 64 67 65 1   5 70 67 4 67 9 6 48 1      
SVWN   53     52 6 51 5 5 5     64 6 5   4 4     1      
BLYP 67 54 50 46 117 43 42 42 49 51     5 39 31   41 1   15 1      
B1B95 71 61 56 54 49 54 56 52 52 50     5 56 53 4 50 18 5 36 1      
B3LYP 70 57 48 42 54 41 46 41 49 59 27 4 61 42 37 12 46 61 12 22 1      
B3LYPultrafine   6     43 2 7 2       2 2 7 18   4 54     1      
B3PW91 66 49 44 40 43 40 44 39 46 48     5 37 34   33 2   20 1      
mPW1PW91 68 43 49 44 41 41 42 42 46 48     5 37 42   35 4   24 1      
M06-2X 8 8 63 8 55 8 8 8 8 10     5 9 9   4 5     1      
PBEPBE 71 55 59 54 62 55 58 55 54 53 38 4 5 49 53 6 45 23 6 34 1      
PBEPBEultrafine   8     62 1 4 1       3 2 6 5   4 7     1      
PBE1PBE 5 5 5 5 54 5 5 5 5 5     5 6 5   4 4     1      
HSEh1PBE 8 61 8 8 55 8 63 8 8 8     6 9 62   4 4     1      
TPSSh   3 3 3 65 3 68 3   65     2 4 63   3 3     1      
wB97X-D 1 1 73 1 70 1 1 1 70 1     1 1 70 1 1 76 1   1      
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pV(Q+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 68 62 52 61 122 46 113 122 53 51   2 60 48 46 5 30 28 5 18 1 2 1 1
MP2=FULL 26 36 30 33 51 42 50 46 54 15     5 29 24 5 12 16 5 8 1 2 1 1
ROMP2 4 4 4 5 4 4 4 4 4 4     1 6 4 2 3 2 2   1      
MP3         42   69           2 3 2           1      
MP3=FULL   1 1 1 64 1 82 1 1 1     2 3 2   1 1     1      
MP4 2 23 2 1 25     3 12       4 5 11   4 3     1      
MP4=FULL   5     5       4         6 4   4 3     1      
B2PLYP 3 3 3 3 54 3 5 3 3 4     2 4 52   2 3     1      
B2PLYP=FULL 2 4 2 2 4 2 4 2 2 2     2 3 2   2 2     1      
B2PLYP=FULLultrafine 1 1 1 1 29 1 1 1 1 1     1 1 1   1 1     1      
Configuration interaction CID 1 26 24 24 38 1   19             1           1      
CISD 1 36 24 26 41 9   16             1           1      
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pV(Q+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 5 55 26 32 31 37 36 28 22 14     5 24 16   5 9   3 1      
QCISD(T)   1 1 1 21 1 3 4         5 14 13   7 3     1      
QCISD(T)=FULL         1   1             2 1 1 1 1 1   1      
QCISD(TQ)         2   1             3 2 2 2 2 1          
QCISD(TQ)=FULL         1   1             1 1 1 1 1            
Coupled Cluster CCD 5 27 24 29 44 19 25 24 14 14     4 22 11   10 7     1      
CCSD   1 1 1 22 1 4 4 1 3     5 10 10 2 6 7 2   1      
CCSD=FULL         6   1     3     5 5 5 2 5 8 1   1      
CCSD(T)   3 1 1 30 6 5 4     1 1 4 12 16 2 9 6 2 4 1 1 1  
CCSD(T)=FULL         14               5 9 9 2 5 2 2 1 1   1  
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pV(Q+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 48 40 43 41 49 48
density functional LSDA 1 1 1 1 1 1
B1B95 41 42 2 2 2 2
B3LYP 46 40 41 44 42 43
wB97X-D 1 1 1 1 1 1
Moller Plesset perturbation MP2 53 50 67 57 49 46
MP2=FULL   1   1    
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C.