National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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

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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 30
PM3 76
PM6 66
composite G2 40
G3 39
G3B3 34
G3MP2 6
G4 70
CBS-Q 40
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-pCVDZ cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ
hartree fock HF 65 62 51 50 126 44 95 44 46 49 33 2 64 45 45 12 38 44 10 26     1  
ROHF 5 9 6 5 13 9 8 10 5 3     1 11 8 3 3 3 1 2     1  
density functional LSDA 84 76 75 67 59 68 68 67 71 69 1   8 74 71 3 70 11 5 48     1  
SVWN   56     56 10 54 8 8 8     62 10 8   6 6         1  
BLYP 71 57 53 50 116 46 45 45 52 54     8 42 35   43 3   15     1  
B1B95 74 65 60 58 52 58 60 56 56 54     8 60 57 3 52 20 4 36     1  
B3LYP 73 60 51 45 58 44 49 44 52 62 27 5 64 45 40 12 48 63 12 22     1  
B3LYPultrafine   10     46 5 10 5       2 5 11 22   6 57         1  
B3PW91 69 52 47 43 46 43 47 42 49 51     8 40 37   35 4   20     1  
mPW1PW91 72 46 53 47 44 44 45 45 49 51     8 40 45   37 6   24     1  
M06-2X 12 11 64 11 58 11 12 11 11 13     9 12 12   6 7         1  
PBEPBE 75 60 63 58 65 58 61 58 57 57 38 4 8 53 57 5 47 25 5 34     1  
PBEPBEultrafine   12     65 4 7 4       3 5 9 9   6 9         1  
PBE1PBE 8 8 8 8 57 8 8 8 8 8     8 10 8   6 6         1  
HSEh1PBE 11 64 11 12 58 11 66 11 11 11     9 13 65   6 6         1  
TPSSh 3 6 6 6 68 6 71 6 3 66     5 7 66 1 5 5 1       1  
wB97X-D 3 3 73 3 71 3 75 3 70 3     155 155 70 1 3 76 1       1  
B97D3 1 168 1 1 171 1 1 1 165 1     1 1 1 1 1 168 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-pCVDZ cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 71 65 55 64 122 49 116 123 56 54   3 63 51 49 5 32 30 5 18 2 1 1 1
MP2=FULL 29 39 33 36 54 45 53 49 57 18     8 32 27 6 14 17 5 8 2 1 1 1
ROMP2 4 5 5 6 5 5 5 5 5 5     2 6 4 1 3 1 1       1  
MP3         45   71           5 7 5               1  
MP3=FULL   3 3 3 67 3 85 3 3 3     5 6 5   3 2         1  
MP4 2 26 2 1 28     3 15       7 8 14   6 5         1  
MP4=FULL   8     8       7         9 7   6 5         1  
B2PLYP 6 6 6 6 56 6 8 6 6 7     5 7 54   4 5         1  
B2PLYP=FULL 5 7 6 5 7 5 7 5 5 5     5 6 5   4 4         1  
B2PLYP=FULLultrafine 3 3 3 3 33 3 3 3 3 3     3 3 3   3 3         1  
Configuration interaction CID 1 29 27 27 41 1   22             1               1  
CISD 1 39 27 29 44 9   19             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-pCVDZ cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 5 59 30 35 34 40 39 31 25 17     8 28 19   7 11   3     1  
QCISD(T)   1 1 1 24 1 3 7         8 17 16   9 4         1  
QCISD(T)=FULL         4   4             5 4 1 3 2 1       1  
QCISD(TQ)         2   1             3 2 2 2 2 1          
QCISD(TQ)=FULL         1   1             1 1 1 1 1 1          
Coupled Cluster CCD 5 31 28 32 46 22 28 27 17 17     7 26 14   12 9         1  
CCSD   1 1 1 25 1 4 4 1 6     8 13 13 2 8 8 2       1  
CCSD=FULL         9   1     6     8 9 8 2 7 9 2       1  
CCSD(T)   3 1 1 33 9 6 7 1 1 1 1 7 15 19 2 11 7 2 4 1 1 1  
CCSD(T)=FULL         17               8 12 12 2 7 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-pCVDZ cc-pCVTZ daug-cc-pVTZ Sadlej_pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 52 44 47 45 52 51
density functional LSDA 1 1 1 1 1 1
B1B95 42 42 2 2 2 2
B3LYP 51 44 45 48 46 47
wB97X-D 4 3 3 3 3 3
Moller Plesset perturbation MP2 57 53 72 61 52 49
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.