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Comparison of experiment and theory for dSCCC

18 10 24 13 42
Species with coordinate dSCCC
Species Name
C5H10S 2H-Thiopyran, tetrahydro-
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 daug-cc-pVTZ
hartree fock HF 52.51 50.61 51.61 51.51 52.01 52.01   52.01 52.01 52.01 52.01 51.91 51.91 51.91 51.81 51.91 51.91
density functional LSDA 52.21 50.21 51.31 51.21 51.81 51.91 51.91 51.91 51.81 51.81     51.81 51.81 51.71    
BLYP 52.51 50.41 51.51 51.41 52.41 52.11 52.11 52.11 52.11 52.11     52.01   51.91    
B1B95 52.41   51.21 51.11 51.81 51.81 51.81 51.71 51.71 51.71     51.81 51.71 51.61 51.61  
B3LYP 52.51 50.51 51.51 51.41 52.01 52.11 52.11 52.01   51.91 52.11 52.21 52.01 52.01   52.11  
B3LYPultrafine         52.11                 52.21   52.21  
B3PW91   50.41 51.41 51.41 23.81 23.81 52.01     51.91     52.01   51.81    
mPW1PW91   50.41 51.41 51.41   52.01     51.91 51.91     51.91   51.81    
M06-2X     51.41   51.81                        
PBEPBE   50.31     52.01 52.01 52.01 52.01 52.01 52.01     52.01 52.01      
PBEPBEultrafine         52.11                        
PBE1PBE         52.01                        
HSEh1PBE   51.21     52.01   52.01             51.91      
TPSSh         51.91   51.91     51.71       51.81      
wB97X-D     51.71   52.21   52.21   52.21     52.21 52.21 52.11   52.11  
B97D3   51.31     52.11   52.11   52.11   52.11 51.91   52.11   51.91  
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2   50.71 51.31 51.41 51.61 51.91 51.81 51.51 51.81 51.61   51.61 51.81 51.51 51.51 51.51  
MP2=FULL   50.71 51.31 51.41 51.81 51.91 51.91 51.71         51.81 51.51      
MP3         51.91   51.91                    
MP3=FULL         51.81   52.01                    
B2PLYP         52.01                 51.81      
B2PLYP=FULLultrafine         52.01                        
Configuration interaction CID   50.71 51.51 51.41 52.01     51.91                  
CISD   50.71 51.51 51.41 52.01     51.91                  
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   50.61 51.41   51.91 52.01 52.01 51.81 51.81                
Coupled Cluster CCD         52.01                        
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 daug-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 cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 51.51 51.81 51.51 51.91 51.61 51.51     52.01
density functional B1B95 51.31 51.71              
B3LYP 51.51 51.91 51.51 52.01 51.51 51.51     52.31
PBEPBE                 52.11
Moller Plesset perturbation MP2 51.31 51.51 50.91 51.51 51.21 51.01     51.61
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.