National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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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 42
PM3 141
PM6 69
composite G2 74
G3 71
G3B3 38
G3MP2 11
G4 56
CBS-Q 76
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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 67 62 55 47 94 38 74 40 41 46 34 3 56 40 40 22 35 39 22 12           15 146
ROHF 7 24 22 19 25 22 22 23 16 5 15 1 14 24 21 14 14 14 13 3           13 13
density functional LSDA 44 43 40 31 27 38 41 35 41 42 2   3 43 40 1 43 9 2 24              
BLYP 73 58 57 47 98 43 42 44 48 51 16 1 23 40 39 1 43 19 1 9           16 16
B1B95 73 46 56 48 44 48 53 48 49 46 17 1 22 50 46 3 42 28 4 19           16 15
B3LYP 77 57 51 40 52 42 43 39 50 56 28 5 60 41 40 24 48 60 25 11         2 15 15
B3LYPultrafine 1 30 1 1 45 22 26 23 1 18 17 2 22 24 28 1 18 50 1             15 15
B3PW91 74 50 49 40 42 39 43 39 48 47 16 1 23 35 35 1 35 20 1 11           15 15
mPW1PW91 77 50 58 46 41 41 44 41 44 48 17 1 22 36 42 1 33 20 1 11           15 15
M06-2X 28 27 95 24 52 24 24 24 24 25 53 1 24 24 23 1 18 19 1             15 15
PBEPBE 79 61 64 56 60 53 59 54 53 55 94 4 22 51 54 5 48 34 5 22         1 16 16
PBEPBEultrafine 1 30 1 1 52 21 25 21 1 17 16 4 22 23 22 1 19 22 1             15 16
PBE1PBE 28 26 27 26 50 23 23 22 22 22 16 1 24 24 21 1 18 19 1             15 15
HSEh1PBE 29 62 29 25 53 23 59 24 24 24 17 1 23 25 58 1 18 19 1             15 15
TPSSh 22 26 26 23 58 22 62 21 18 66 17   21 21 56 15 18 19 17             15 15
wB97X-D 24 24 82 21 74 20 77 20 73 20 16   75 74 71 15 19 80 15             15 16
B97D3 21 84 20 16 78 18 88 18 77 16 88   91 16 81 15 16 87 16             16 52
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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 73 65 59 63 97 45 88 103 57 54 17 4 56 45 50 17 40 37 17 10   1 1   1 15 15
MP2=FULL 43 51 46 47 52 45 56 47 56 29 16 1 22 37 33 19 25 29 17 5 1 1   1 1 15 15
ROMP2 19 17 19 17 16 16 16 16 16 16 14 1 15 16 15 2 15 2 2             13 13
MP3 1 1 1 1 33 1 53 1 1 1 9 1 12 15 12 1 1 1 1             7 8
MP3=FULL   12 11 10 50 10 68 9 9 11 7   11 13 11   11 10               9 8
MP4 5 33 3 3 32 2 2 5 19 2 11 1 13 14 21 1 12 11 1             8 8
MP4=FULL 1 16 1 1 13 1 1 1 13 1 10 1 1 14 14 1 11 10 1             8 9
B2PLYP 25 25 25 21 55 21 25 21 22 23 16 1 22 22 46 1 18 22 1             15 15
B2PLYP=FULL 25 28 26 21 24 21 27 21 21 21 16   22 22 20   19 19               15 15
B2PLYP=FULLultrafine 23 23 23 19 78 19 19 19 19 19 16   20 52 53   18 55     2     1   15 15
Configuration interaction CID 4 43 40 39 40 2 2 32 2 2 16 1 1 14 16 1 1 1 1             14 15
CISD 4 51 40 41 42 8 2 30 2 2 15 1 1 14 15 1 1 1 1             15 15
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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 8 63 43 46 41 39 49 40 35 28 15 1 21 33 28 1 18 20 1 3           15 14
QCISD(T) 2 3 3 3 33 3 5 24 2 2 18 1 22 27 26 1 22 18 1             16 16
QCISD(T)=FULL         19   19       18     20 19 17 19 18 15             16 16
QCISD(TQ) 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1                
Coupled Cluster CCD 8 45 42 43 43 31 40 36 28 27 15 1 21 33 24 1 22 19 1             16 15
CCSD 2 3 3 3 34 17 19 19 16 22 15 1 22 22 22 13 22 21 14             14 15
CCSD=FULL 1 1 1 1 22 1 1 1 1 22 15 1 21 21 20 16 19 23 16             16 15
CCSD(T) 2 4 3 3 44 25 21 24 18 17 19 3 21 27 29 15 21 21 15 3   1 1     16 16
CCSD(T)=FULL 1 1 1 1 24 1 1 1 1 1 19 1 21 21 21 17 19 18 15     1 1     16 16
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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-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 50 29 48 30 53 51 16   87
ROHF 2 1 2 1 2 2 16   18
density functional LSDA 1 1 1 1 1 1 16   1
BLYP 1 1 1 1 1 1 16   21
B1B95 31 25 3 3 4 3 16   20
B3LYP 53 32 49 35 50 51 16   87
B3LYPultrafine 1 1 1 1 1 1 16   20
B3PW91 1 1 1 1 1 1 16   20
mPW1PW91 1 1 1 1 1 1 16   20
M06-2X 1 1 1 1 1 1 16   20
PBEPBE 1 1 1 1 1 1 16   92
PBEPBEultrafine 1 1 1 1 1 1 16   21
PBE1PBE 1 1 1 1 1 1 16   20
HSEh1PBE 1 1 1 1 1 1 16   21
TPSSh             16   20
wB97X-D 25 8 23 8 25 24 16   21
B97D3             16   20
Moller Plesset perturbation MP2 60 39 82 46 53 52 16   89
MP2=FULL 2 2 2 2 2 2 16   20
ROMP2 1 1 1 1 1 1 14   17
MP3 1 1 1 1 1 1 16   9
MP3=FULL             16   9
MP4 1 1 1 1 1 1 16   11
MP4=FULL 1 1 1 1 1 1 15   11
B2PLYP 1 1 1 1 1 1 16   20
B2PLYP=FULL             16   20
B2PLYP=FULLultrafine             16   20
Configuration interaction CID 1 1 1 1 1 1 16   20
CISD 1 1 1 1 1 1 16   19
Quadratic configuration interaction QCISD 1 1 1 1 1 1 16   19
QCISD(T) 1 1 1 1 1 1 16   21
QCISD(T)=FULL             16   21
QCISD(TQ) 1 1 1 1 1 1     1
QCISD(TQ)=FULL                 1
Coupled Cluster CCD 1 1 1 1 1 1 16   20
CCSD 1 1 1 1 1 1 16   20
CCSD=FULL 1 1 1 1 1 1 16   19
CCSD(T) 1 1 1 1 1 1 16   21
CCSD(T)=FULL 1 1 1 1 1 1 16   21
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C.