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Comparison of experiment and theory for aOOCl

Species with coordinate aOOCl
Species Name
ClOOCl Dichlorine dioxide
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
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF 2.62   0.22 0.12       0.22   0.22 0.32
density functional SVWN               4.02      
BLYP     3.12                
B3LYP 0.32   1.92 1.92     1.72 2.52   1.62 1.62
B3LYPultrafine                     2.22
M06-2X   3.52                  
PBE1PBE     1.32                
TPSSh     3.12 3.22     3.42     3.42  
wB97X-D   2.62 3.62 3.62   3.92   3.62 3.62 3.92 3.92
B97D3 1.52   3.52     3.82         3.82
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2 3.62   2.92 0.92 3.62     0.12   1.02 1.22
MP2=FULL     1.12 0.92           1.02 0.52
MP3       3.02              
MP3=FULL     3.12 3.22              
B2PLYP                   3.52  
Coupled Cluster CCSD(T)     0.52 0.42           0.52  
CCSD(T)=FULL                   0.52  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
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.