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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 27
PM3 189
PM6 53
composite G2 49
G3 49
G3B3 31
G3MP2 4
G4 50
CBS-Q 52
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
hartree fock HF 47 44 37 32 76 25 60 27 28 32 17 2 46 69 27 27 9 21 26 9 11      
ROHF 5 8 6 6 13 10 9 11 5 3 1   1 1 12 9 3 3 3 1 3      
density functional LSDA 39 37 33 27 23 33 34 31 36 37 1   3   39 36 1 39 6 2 23      
BLYP 54 39 38 34 84 28 29 30 34 37 1   7 1 27 27   25 3   9      
B1B95 54 27 38 35 31 36 40 36 36 31 1   7 1 38 35 2 28 15 3 19      
B3LYP 56 40 34 26 41 29 29 26 37 39 12 5 48 69 29 26 10 34 47 11 10      
B3LYPultrafine   10     32 6 10 6   1 1 1 5 1 10 12   4 39          
B3PW91 55 34 32 27 30 27 31 26 34 34 1   7 1 24 24   18 4   10      
mPW1PW91 56 32 41 31 28 28 30 28 31 34 2   7 1 24 29   19 6   10      
M06-2X 11 10 184 10 40 10 11 11 11 12 1   9 1 11 11   4 5          
PBEPBE 60 44 47 42 48 40 46 40 38 40 22 4 7 73 37 41 4 32 22 4 21      
PBEPBEultrafine   9     34 5 8 5   1 1 3 5 1 8 8   4 8          
PBE1PBE 9 7 8 9 37 7 7 7 7 7 1   8 1 9 7   4 5          
HSEh1PBE 11 43 12 12 39 10 45 10 10 10 1   8 1 12 44   4 5          
TPSSh 2 7 7 7 48 6 52 6 2 47 1   5 1 7 46 1 4 5 2        
wB97X-D 3 3 62 3 59 3 62 3 57 3 1   60 1 60 56 1 3 64 1        
B97D3 1 64 1 1 63 1 71 1 61 1 74   1 1 1 65 1 1 73 2        
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 54 48 41 48 82 32 73 88 42 39 1 3 46 71 34 37 3 29 24 3 11 2 2 1
MP2=FULL 26 34 30 33 40 31 42 33 42 17 1   7 1 27 22 4 12 17 3 6 2 1 1
ROMP2 4 2 4 5 4 4 4 4 4 4     1   5 3 1 3 1 1        
MP3         28   51       2   5 1 7 5                
MP3=FULL   4 3 3 47 3 66 3 3 4 1   5 1 6 5   4 3          
MP4 2 23 1 1 27     3 12   1   5 1 6 12   4 4          
MP4=FULL   6     6       5   1     1 7 5   3 3          
B2PLYP 6 6 6 6 40 6 9 6 7 7 1   5 1 8 35   3 4          
B2PLYP=FULL 5 6 6 5 6 5 6 5 5 5 1   5 1 6 5   3 4          
B2PLYP=FULLultrafine 3 3 3 3 18 3 3 3 3 3 1   3 1 3 3   3 4          
Configuration interaction CID 1 28 25 26 28     21     1     1 1 2                
CISD 1 35 25 28 31 6   18     1     1 1 2                
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 5 46 27 33 30 27 35 27 22 16 1   7 1 23 18   6 9   3      
QCISD(T)   1 1 1 23 1 3 7     1   7 1 15 14   6 3          
QCISD(T)=FULL         3   3       1     1 4 3 2 2 2 1        
QCISD(TQ)         1   1       1     1 2 1 1 1 1 1        
QCISD(TQ)=FULL         1   1       1     1 1 1 1 1 1 1        
Coupled Cluster CCD 5 29 27 30 33 20 29 25 17 16 1   6 1 22 13   10 6          
CCSD   1 1 1 22 2 4 5 2 6 1   7 1 12 12 1 8 9 1        
CCSD=FULL         8         6 1   7 1 8 7 2 5 10 2        
CCSD(T)   2 1 1 32 9 7 7 1 1 2 3 6 1 14 18 1 8 8 1 4 1 1  
CCSD(T)=FULL         13           1   6 1 10 10 3 5 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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ

Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         33 27 29 27 34 32
density functional LSDA         1 1 1 1 1 1
B1B95         28 25 2 2 2 2
B3LYP         33 29 30 33 30 31
wB97X-D         4 3 3 4 3 3
Moller Plesset perturbation MP2       1 41 37 59 44 34 32
MP2=FULL       1   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.