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Comparison of experiment and theory for aHBS

Species with coordinate aHBS
Species Name
HBS hydrogen boron sulfide
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 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF               0.01              
density functional LSDA 0.01                            
SVWN                   0.01          
BLYP     0.01     0.01                  
B3LYP                     0.01       0.01
B3PW91   0.01             0.01       0.01    
mPW1PW91         0.01   0.01                
PBE1PBE       0.01                      
TPSSh                       0.01      
wB97X-D           0.01       0.01 0.01        
STO-3G 3-21G 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2   0.01 0.01                        
MP2=FULL           0.01     0.01       0.01    
Coupled Cluster CCD       0.01                      
CCSD                           0.01  
CCSD=FULL                       0.01      
STO-3G 3-21G 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

rms differences (calculated - experiment) in degrees
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
density functional B3LYP       0.01    
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.