National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 21August 2020
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.
© 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 35
PM3 127
PM6 61
composite G2 60
G3 59
G3B3 31
G3MP2 9
G4 52
CBS-Q 63
molecular mechanics DREIDING 60

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-pVDZ daug-cc-pVTZ Sadlej_pVTZ
hartree fock HF 56 51 44 40 86 31 67 33 34 39 26 3 51 34 34 14 29 33 14 13     8 140  
ROHF 6 13 11 11 17 14 14 15 8 4 7 1 6 17 14 7 7 7 6 3     6 6  
density functional LSDA 44 42 39 31 27 37 40 35 40 41 2   4 43 40 1 43 9 2 25          
BLYP 62 48 47 40 92 36 35 37 41 44 8 1 16 34 33 1 36 12 1 10     9 9  
B1B95 63 36 46 41 37 41 46 41 42 39 9 1 15 44 40 3 36 22 4 20     9 8  
B3LYP 66 47 41 33 45 35 35 32 43 49 20 5 55 35 34 16 42 54 17 12     8 8 1
B3LYPultrafine 1 19 1 1 38 14 18 15 1 10 9 2 14 18 22 1 12 44 1 1     8 8  
B3PW91 63 40 39 33 35 32 36 32 41 40 8 1 16 29 29 1 28 13 1 12     8 8  
mPW1PW91 66 40 48 38 34 34 37 34 37 41 9 1 15 30 36 1 27 14 1 12     8 8  
M06-2X 18 17 86 16 46 17 17 17 17 18 8 1 17 18 17 1 12 13 1 1     8 8  
PBEPBE 68 51 54 49 53 46 52 47 46 48 31 4 15 45 48 5 42 28 5 23     9 9 1
PBEPBEultrafine 1 19 1 1 45 13 17 13 1 9 8 4 14 17 16 1 13 16 1 1     8 9  
PBE1PBE 18 16 17 18 45 16 16 15 15 15 8 1 17 18 15 1 12 13 1 1     8 8  
HSEh1PBE 19 52 19 18 46 16 53 17 17 17 9 1 16 19 52 1 12 13 1 1     8 8  
TPSSh 11 16 16 16 53 15 57 14 10 58 9   13 15 51 7 12 13 9 1     8 8  
wB97X-D 13 13 71 12 66 12 69 12 65 12 8   67 67 64 7 12 73 7 1     8 9  
B97D3 10 73 9 8 70 10 80 10 69 8 81   84 9 74 7 9 81 8 1     9 10  
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-pVDZ daug-cc-pVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 62 55 49 56 90 38 81 95 49 47 8 4 51 39 42 9 34 31 9 11 1 1 8 8 1
MP2=FULL 32 41 36 40 45 38 49 39 48 22 8 1 15 31 27 11 19 23 9 6 1   8 8 1
ROMP2 9 7 9 10 9 9 9 9 9 9 7 1 8 10 9 2 9 2 2       7 7  
MP3 1 1 1 1 33 1 54 1 1 1 8 1 12 15 12 1 1 1 1 1     7 9  
MP3=FULL   12 11 11 51 11 69 10 10 12 7   12 14 12   11 11   1     10 9  
MP4 3 32 2 2 32 1 1 4 19 1 11 1 15 16 22 1 14 13 1 1     9 9  
MP4=FULL 1 17 1 1 15 1 1 1 15 1 11 1 1 16 16 1 13 12 1 1     9 10  
B2PLYP 15 14 14 13 48 13 17 13 14 15 8 1 14 15 39 1 11 13 1 1     8 8  
B2PLYP=FULL 15 17 15 13 16 13 18 13 13 13 8   14 15 13   12 12   1     8 8  
B2PLYP=FULLultrafine 13 12 12 11 25 11 11 11 11 11 8   12 12 11   11 12   1     8 8  
Configuration interaction CID 2 33 30 32 33 1 1 25 1 1 8 1 1 7 9 1 1 1 1 1     7 9  
CISD 2 41 30 34 36 7 1 23 1 1 7 1 1 7 8 1 1 1 1 1     8 9  
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-pVDZ daug-cc-pVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 6 53 33 39 34 32 41 33 28 21 7 1 14 27 22 1 12 14 1 4     8 8  
QCISD(T) 1 2 2 2 27 2 4 16 1 1 10 1 16 21 20 1 16 11 1 1     9 9  
QCISD(T)=FULL         12   12       10     13 12 9 12 11 8 1     9 9  
QCISD(TQ) 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1            
Coupled Cluster CCD 6 35 32 36 37 24 33 29 21 20 7 1 14 27 18 1 16 13 1 1     9 8  
CCSD 1 2 2 2 27 9 11 11 8 14 7 1 15 16 16 6 15 15 7 1     7 8  
CCSD=FULL 1 1 1 1 15 1 1 1 1 14 7 1 14 15 15 8 12 17 8 1     9 8  
CCSD(T) 1 3 2 2 38 18 14 16 10 9 11 3 15 21 23 7 15 14 7 4 1 1 9 9  
CCSD(T)=FULL 1 1 1 1 18 1 1 1 1 1 11 1 15 15 15 9 13 11 7 1 1 1 9 9  
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-pVDZ daug-cc-pVTZ Sadlej_pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 40 29 38 30 43 41 7   76
ROHF 1 1 1 1 1 1 7   7
density functional LSDA 1 1 1 1 1 1 7   1
BLYP 1 1 1 1 1 1 7   10
B1B95 30 25 3 3 4 3 7   9
B3LYP 43 32 39 35 40 41 7   76
B3LYPultrafine 1 1 1 1 1 1 7   9
B3PW91 1 1 1 1 1 1 7   9
mPW1PW91 1 1 1 1 1 1 7   9
M06-2X 1 1 1 1 1 1 7   9
PBEPBE 1 1 1 1 1 1 7   81
PBEPBEultrafine 1 1 1 1 1 1 7   10
PBE1PBE 1 1 1 1 1 1 7   9
HSEh1PBE 1 1 1 1 1 1 7   10
TPSSh             7   9
wB97X-D 14 7 12 7 14 13 7   10
B97D3             7   9
Moller Plesset perturbation MP2 49 39 70 46 43 41 7   78
MP2=FULL 1 2 1 2 1 1 7   9
ROMP2 1 1 1 1 1 1 7   7
MP3 1 1 1 1 1 1 7   8
MP3=FULL             7   9
MP4 1 1 1 1 1 1 7   11
MP4=FULL 1 1 1 1 1 1 7   11
B2PLYP 1 1 1 1 1 1 7   9
B2PLYP=FULL             7   9
B2PLYP=FULLultrafine             7   9
Configuration interaction CID 1 1 1 1 1 1 7   9
CISD 1 1 1 1 1 1 7   8
Quadratic configuration interaction QCISD 1 1 1 1 1 1 7   8
QCISD(T) 1 1 1 1 1 1 7   10
QCISD(T)=FULL             7   10
QCISD(TQ) 1 1 1 1 1 1     1
QCISD(TQ)=FULL                 1
Coupled Cluster CCD 1 1 1 1 1 1 7   9
CCSD 1 1 1 1 1 1 7   9
CCSD=FULL 1 1 1 1 1 1 7   8
CCSD(T) 1 1 1 1 1 1 7   10
CCSD(T)=FULL 1 1 1 1 1 1 7   10
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C.