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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 20
PM3 73
PM6 146
composite G2 64
G3 50
G3B3 41
CBS-Q 42
molecular mechanics DREIDING 75
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 Sadlej_pVTZ
hartree fock HF 104 102 91 91 100 88 101 86 89 90 41 26 144 79 80 48 81 83 45 32   2 2 13
ROHF 6 47 43 42 48 45 44 45 41 4       39 39 35 34 33 31 3        
density functional LSDA 149 142 143 137 129 133 134 137 137 138 1   1 127 126 9 127 42 11 68        
SVWN   89     88 1 88 1 1 1       1 1   1 1            
BLYP 108 98 91 92 97 89 88 83 93 96     1 77 69   44     21        
B1B95 110 105 102 99 91 94 97 95 95 92 23   1 90 89 10 90 42 11 41 6 23 23  
B3LYP 109 103 92 90 99 84 96 86 91 84 35 28 148 80 78 50 89 61 47 29 6 2 2 13
B3LYPultrafine   28 23 23 91 23 29 23 23 23 23 26   18 18     20            
B3PW91 107 94 91 88 88 85 89 84 88 93     1 75 76   39     26        
mPW1PW91 109 89 95 90 86 86 87 87 91 93     1 76 81   69 31 16 31        
M06-2X 1 1 1 1 96 1 1 1 1 1     1 1 1   1 1            
PBEPBE 110 101 104 99 103 98 103 99 97 95 43 28 1 84 92 6 78 53 6 40 6 23 23 13
PBEPBEultrafine   28     47   27         27           21            
HSEh1PBE 1 1 1 1 90 1 1 1 1 1     1 1 1   1 1            
Moller Plesset perturbation MP2FC 107 104 93 105 104 92 109 98 98 92 1 26 147 85 78 45 68 49 42 27   3 2 13
MP2FU 60 77 71 75 92 82 91 92 98 54     1 66 56 45 45 42 43 15   3 2  
ROMP2 37 41 41 41 41 41 41 41 41 41     1 35 34 3 33 3 2 5        
MP3         90                                      
MP4 2 61 2 1 64     2 52           62     36            
B2PLYP 1 1 1 1 91 1 95 2 2 3     1 2 3   2 1            
Configuration interaction CID 1 66 63 63 82 2 1 59           1 1                  
CISD 1 76 63 63 84 9 1 55           1 1                  
Quadratic configuration interaction QCISD 6 100 68 74 73 82 73 68 69 52     1 49 47   31 31   8   23 23  
QCISD(T)   2 2 2 58 1 3 2         1 39 39   5 3            
Coupled Cluster CCD 6 70 66 70 77 61 63 64 54 52     1 48 38   36 35 16 1 6      
CCSD   2 2 2 59 1 4 3 1 1       34 34                  
CCSD(T)   5 2 2 68 5 7 2 4   1 25 1 47 51 43 46 45 41 9   3 3  
CCSD(T)=FULL         54   23           1 43 44 43 41 40 41 2   2 3  
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 87 68 86 71 91 94
density functional LSDA 1 1 1 1 1 1
B1B95 46 48 2 17 2 2
B3LYP 84 68 82 71 84 87
B3LYPultrafine       15 22  
Moller Plesset perturbation MP2FC 94 77 108 85 93 94
MP2FU   1   1    
ROMP2 22   23   22 23
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C.