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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 19
PM3 71
PM6 69
composite G2 29
G3 27
G3B3 32
G4 72
CBS-Q 26
molecular mechanics DREIDING 74

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
hartree fock HF 70 63 51 51 150 48 103 48 50 51 41 6 74 48 48 14 45 49 14 31 2    
ROHF 4 11 7 6 14 11 9 11 5 3     1 11 10 3 4 3 1 5 2    
density functional LSDA 87 76 76 72 64 68 69 72 72 71 2 1 7 74 72 4 72 11 6 54 2    
SVWN 1 64 1 1 63 7 63 7 7 7 1 1 1 7 7 1 6 6 1 2 2    
BLYP 74 58 51 53 57 50 49 45 55 57 1 1 7 44 36 1 45 1 1 20 2    
B1B95 77 67 63 61 54 59 60 58 58 56 2 1 7 59 58 4 57 9 5 40 2    
B3LYP 77 63 53 50 60 46 56 48 53 69 35 8 75 46 45 15 51 33 16 27 2    
B3LYPultrafine 1 8 2 2 52 3 10 3 2 2 2 5 3 8 24 1 6 64 1 2 2    
B3PW91 73 54 51 47 49 46 49 46 50 54 1 1 7 43 43 1 39 1 1 25 2    
mPW1PW91 74 49 56 51 47 47 49 49 52 55 1 1 7 43 46 1 42 6 2 29 2    
M06-2X 9 9 9 9 65 9 9 9 9 9 1 1 7 9 9 1 6 6 1 2 2    
PBEPBE 76 63 64 59 67 60 65 60 58 59 42 8 7 51 59 6 51 29 6 39 2    
PBEPBEultrafine 1 8 1 1 71 2 8 2 1 1 1 7 3 7 7 1 6 12 1 2 2    
PBE1PBE 7 7 7 7 66 7 7 7 7 7 1 1 7 7 7 1 6 6 1 2 2    
HSEh1PBE 9 9 9 9 64 9 9 9 9 9 1 1 7 9 9 1 6 6 1 2 2    
TPSSh   3 3 3 76 3 78 3         2 3 74   3 3   2 2    
Moller Plesset perturbation MP2 74 66 55 65 64 53 129 60 59 55 2 6 73 53 53 6 32 20 6 22 2 2 1
MP2=FULL 24 38 31 35 57 44 53 53 59 16 1 1 7 32 30 6 15 9 5 11 2 2 1
ROMP2 4 4 4 4 4 4 4 4 4 4       4 3 2 2 1 1 2 2    
MP3 1 1 1 1 48 1 82 1 1 1 1 1 3 4 4 1 1 1 1 2 2    
MP3=FULL         76   96           2 2 2         2 2    
MP4 3 26 4 3 27 1 1 4 13 1 2 1 6 6 14 1 7 6 1 2 2    
MP4=FULL 2 8 2 2 8 2 2 2 7 2 2 2 2 8 7 2 7 6 2 2 2    
B2PLYP 4 4 4 4 90 4 3 4 4 4 3 3 4 4 105 3 4 4 3 2 2    
B2PLYP=FULL 3 3 3 3 3 3 3 3 3 3 2 2 3 3 3 2 3 3 2 2 2    
B2PLYP=FULLultrafine         37                                    
Configuration interaction CID 2 27 25 26 42 3 2 23 1 1 1 1 1 2 3 1 1 1 1 2 2    
CISD 3 38 25 26 44 10 2 18 1 1 1 1 1 2 3 1 1 1 1 2 2    
Quadratic configuration interaction QCISD 6 60 27 34 33 42 38 30 25 14 1 1 7 24 15 1 6 6 1 5 2    
QCISD(T) 1 3 2 3 22 3 5 4 1 1 1 1 7 15 15 1 9 5 1 2 2    
QCISD(T)=FULL         1   1             1 1 1 1 1 1        
QCISD(TQ) 1 1 1 1 2 1 2 1 1 1 1 1 1 2 2 2 2 2 2        
QCISD(TQ)=FULL         1   1             1 1 1 1 1 1        
Coupled Cluster CCD 6 29 26 31 37 23 28 26 15 14 1 1 6 23 13 2 10 9 2 2 2    
CCSD 1 2 3 2 23 3 5 5 2 2 2 1 7 11 10 3 8 6 3 2 2    
CCSD=FULL 1 1 1 1 7 1 1 1 1 1 1 1 6 6 6 3 6 4 2 2 2    
CCSD(T) 1 5 3 3 33 6 9 4 1 1 3 5 5 14 17 3 13 11 3 6 2 2 2
CCSD(T)=FULL 1 1 1 1 16 1 2 1 1 1 1 1 7 11 12 3 9 6 3 3 2 1 2

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 54 48 51 48 55 55
density functional LSDA 2 2 2 2 2 2
SVWN 1 1 1 1 1 1
BLYP 1 1 1 1 1 1
B1B95 49 49 3 4 3 3
B3LYP 52 46 48 48 48 49
B3LYPultrafine 1 1 1 2 2 1
B3PW91 1 1 1 1 1 1
mPW1PW91 1 1 1 1 1 1
M06-2X 1 1 1 1 1 1
PBEPBE 1 1 1 1 1 1
PBEPBEultrafine 1 1 1 1 1 1
PBE1PBE 1 1 1 1 1 1
HSEh1PBE 1 1 1 1 1 1
Moller Plesset perturbation MP2 60 56 73 63 56 54
MP2=FULL 1 2 1 2 1 1
ROMP2 1   1   1 1
MP3 1 1 1 1 1 1
MP4 1 1 1 1 1 1
MP4=FULL 2 2 2 2 2 2
B2PLYP 3 3 3 3 3 3
B2PLYP=FULL 2 2 2 2 2 2
Configuration interaction CID 1 1 1 1 1 1
CISD 1 1 1 1 1 1
Quadratic configuration interaction QCISD 1 1 1 1 1 1
QCISD(T) 1 1 1 1 1 1
QCISD(TQ) 1 1 1 1 1 1
Coupled Cluster CCD 1 1 1 1 1 1
CCSD 1 1 1 1 1 1
CCSD=FULL 1 1 1 1 1 1
CCSD(T) 1 1 1 1 1 1
CCSD(T)=FULL 1 1 1 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.