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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 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.