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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.