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Comparison of experiment and theory for aHOS

Species with coordinate aHOS
Species Name
H2SO4 Sulfuric acid
The small subscript is the number of angles with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in degrees
Methods with predefined basis sets

rms differences (calculated - experiment) in degrees
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVTZ
hartree fock HF 6.92 3.82 7.72 4.32 61.32 2.32   4.62 3.02 2.22 3.12 2.12 0.92 2.52 1.22 2.62 2.82 2.82
density functional LSDA 13.62 3.72 1.12 2.22 1.22 1.62 0.32 1.92 0.42 1.22     3.62 1.02 2.12   0.32  
SVWN   3.72     1.22   5.12         1.12         0.32  
BLYP 11.72 5.12 0.32 3.32 61.52 2.22 1.02 0.32 1.32 1.52     3.82 1.32 2.32   0.72  
B1B95 11.02 2.22 3.72 0.82 0.32 0.62 0.32 2.12 0.22 0.52     2.42 0.12 1.22 61.52 0.52  
B3LYP 10.92 69.92 2.82 1.42 0.72 0.82 0.32 1.92   0.32 1.02 0.42 2.32 0.12   61.62 0.62 0.52
B3LYPultrafine         0.72   0.32             0.02   1.82    
B3PW91   2.52 3.32 1.02 0.62 0.72 0.12 2.02   0.62     2.42 0.32 1.52   0.22  
mPW1PW91   2.12   0.62 0.42 0.52 0.42 2.22 0.32 0.52     2.22   1.32      
M06-2X     61.22   0.12                       1.02  
PBEPBE   70.42     2.12 2.32 1.12 0.52 1.52 2.12 0.72   4.12 1.82        
PBEPBEultrafine         2.12                          
PBE1PBE         0.62                       0.22  
HSEh1PBE   2.22     0.52   0.22             0.22     0.32  
TPSSh         61.32   61.32     61.52       61.62        
wB97X-D     60.52   61.32   61.32   61.22     61.32 61.32 61.52   61.52    
B97D3   61.22     61.42       61.42             61.62    
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVTZ
Moller Plesset perturbation MP2   69.92 3.42 0.42 61.22 0.82 0.22 61.02 0.72 1.12   1.42 3.02 2.32   61.42 0.82 0.82
MP2=FULL         0.72 0.72 0.02 2.32       59.52   2.42     0.82 0.82
MP3         0.02   61.42                   0.22  
MP3=FULL         61.32   61.42                      
MP4                                   60.72
MP4=FULL                                   60.72
B2PLYP         0.72                 61.52        
B2PLYP=FULLultrafine         0.62                          
Configuration interaction CID         0.92                          
CISD         0.82                          
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVTZ
Quadratic configuration interaction QCISD   69.82     60.62       0.22     60.02 60.62 61.12     0.12  
QCISD(T)         60.72             59.92 60.62 61.02        
Coupled Cluster CCD         61.32             60.02         0.22 0.22
CCSD                       60.02         0.02  
CCSD=FULL                                 0.12  
CCSD(T)         60.72             59.92 60.62 61.12       60.92
CCSD(T)=FULL         60.82             59.92           60.92
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVTZ

rms differences (calculated - experiment) in degrees
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 3.62 1.42 3.92 1.52 6.02 7.12
density functional B1B95 0.22 0.72        
B3LYP 1.02 1.22 0.72 0.82 1.02 1.52
Moller Plesset perturbation MP2 0.62 1.62 0.72 1.22 1.42 2.12
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.