National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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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 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.