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Comparison of experiment and theory for dCOCO

18 10 24 13 42
Species with coordinate dCOCO
Species Name
CH3OCHO methyl formate
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 aug-cc-pCVTZ daug-cc-pVTZ
hartree fock HF 112.11 117.91 117.91 120.01 116.81 116.81   117.11 117.11 116.81 117.41 117.41 116.81 117.21 116.91 117.41   117.31
density functional BLYP 109.41 114.91 114.91 115.91 116.51 114.81 115.71 115.21 115.21 114.81     114.71   115.41      
B1B95 109.81 114.11 114.11 116.31 114.61 114.61 115.21 114.81 114.81 114.41     114.51 114.81 114.81 115.31    
B3LYP 110.01 114.71 114.71 116.91 115.21 115.21 116.01 115.71   115.21 116.01 116.11 117.81 115.81 118.11 115.91    
B3LYPultrafine         115.21   116.01             115.71   116.81    
B3PW91   114.51 114.51 116.81 115.01 115.01 115.71 115.41   114.91     115.01 115.41 115.31 116.11    
mPW1PW91   114.61   116.81 114.91 114.91 115.61 115.21 115.21 114.81     114.91 115.31 115.21      
M06-2X     114.61   114.61         114.71 115.21     115.31   115.51    
PBEPBE   113.11     114.21 114.21 115.01 114.61 114.51 114.11 114.91   116.91 114.61   114.91    
PBEPBEultrafine         114.21                          
PBE1PBE         114.81                          
HSEh1PBE   114.41     114.81   115.51             115.21        
TPSSh         115.41   116.21     115.11       115.61        
wB97X-D     117.61   115.61   116.41   115.91     116.41 116.41 116.01   116.21    
B97D3   113.81     114.81   115.51   115.11   115.51 115.51   115.21   115.41   115.41
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 aug-cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2   113.91 113.91 115.81 114.71 113.91 114.51 114.41 113.81 113.71   114.41 113.51 113.81 113.81 114.61    
MP2=FULL   113.91     114.71 113.91 114.51 114.01   113.61     113.61 114.21   114.41    
MP3         114.61   114.91                      
MP3=FULL         115.01   115.61                      
MP4         113.81                          
B2PLYP         115.51         115.01       115.61   115.11    
B2PLYP=FULLultrafine         114.71               114.51 115.01     115.21  
Configuration interaction CID         116.31                          
CISD         116.21                          
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 aug-cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   116.71     115.11     114.41 114.21 114.21       114.81   115.01    
Coupled Cluster CCD         115.21                          
CCSD         115.11         114.21       114.81   115.11    
CCSD=FULL         115.11         114.11       114.71   114.91    
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 aug-cc-pCVTZ 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 119.51 116.41 119.51 116.61 119.91 119.91     117.31
density functional B1B95 116.31 114.51              
B3LYP 116.81 115.01 116.91 115.21 117.11 117.21     116.71
PBEPBE                 116.01
Moller Plesset perturbation MP2 116.21 113.81 115.81 113.81 116.51 116.41     114.51
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.