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Comparison of experiment and theory for aOSeO

Species with coordinate aOSeO
Species Name
SeO2 Selenium dioxide
SeO2+ Selenium dioxide cation
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 11.31 1.51 0.61 1.61 0.41 0.41   1.11 1.11 0.61 0.21 0.41 1.01 0.31 0.21 0.61  
density functional LSDA 9.31 0.51 1.11 0.31 0.41 0.41 1.11 1.41 1.41 0.41     1.11 0.31   0.81  
SVWN   0.51     0.41   1.01         0.71          
BLYP 10.01 0.71 1.41 0.31 0.81 0.71 1.51 1.81 1.81 0.51     1.41 0.61      
B1B95 10.51 1.21 0.81 1.21   0.31 1.01 1.21 1.21 0.21     1.01 0.21   0.61 0.21
B3LYP 10.71 1.11 0.91 1.01 0.31 0.31 1.01 1.31 1.31 0.41   0.61 1.01 0.21   0.71 0.21
B3LYPultrafine                           0.31     0.41
B3PW91 10.61 1.11 1.01 1.11 0.41 0.41 1.11 1.31 1.31 0.41     1.11 0.21     0.41
mPW1PW91 10.71 1.21 0.91 1.21 0.31 0.31 1.01 1.21 1.21 0.31     1.01 0.21      
M06-2X     0.41   0.11         0.41       0.41     0.21
PBEPBE 9.81               1.61 0.51             0.41
PBEPBEultrafine         0.61                        
PBE1PBE         0.31                        
HSEh1PBE   1.11     0.31   1.01             0.21      
TPSSh         0.71   1.51     0.71       0.61      
wB97X-D     1.21   0.31   1.01   1.51     0.51 1.01 0.21     0.11
B97D3   0.61     0.91       2.11               0.71
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 11.41 1.21 1.51 0.71 2.21 1.61 2.21 3.11 2.31 1.91   1.01 2.01 1.41   1.51 0.91
MP2=FULL 11.41 1.21 1.51 0.71 2.01 1.51 2.11 2.11 2.11 1.71     2.01 1.41   1.61 0.61
MP3             1.01                    
MP3=FULL         0.81   1.61                    
MP4   1.41     2.11                 1.21      
B2PLYP         1.21         1.21       0.91     0.61
B2PLYP=FULLultrafine         0.91                        
Configuration interaction CID         0.81                        
CISD         0.91                        
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   1.61 0.71 0.91 1.41 0.91   1.51 1.51 1.21     1.21 0.71     0.21
QCISD(T)         1.11                 0.61      
Coupled Cluster CCD 15.01 2.11 0.81 1.81 1.51 0.91   1.61 1.61 0.81     1.31        
CCSD         1.51         1.31       0.81     0.31
CCSD=FULL         1.41         1.11       0.81     0.01
CCSD(T)         1.11                 0.61      
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ

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 3.41   3.11   3.41 2.51
density functional B1B95 2.01          
B3LYP 1.91   1.61   2.81 1.61
Moller Plesset perturbation MP2 1.71   1.51   2.91 1.41
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.