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Comparison of experiment and theory for dOCCH

18 10 24 13 42
Species with coordinate dOCCH
Species Name
C4H8O2 Ethyl acetate
C5H10O 2-Butanone, 3-methyl-
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 aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 52.72 54.02 54.02 53.72 53.12 53.12 72.51 53.02 53.02 53.02 52.92 72.31 53.02 52.92 72.11 52.92 52.92 72.11 72.21 52.92
density functional LSDA 52.82 54.12 54.12 53.52 53.02 52.92 52.92 53.02 53.02 52.82   72.31 53.02 52.92   52.92 72.21      
BLYP 53.22 54.32 74.71 53.72 53.12 53.22 53.02 72.71 53.22 53.12 72.31 72.51 53.22 53.02   53.22 72.41   72.51 72.41
B1B95 52.82 54.22 54.22 53.62 53.02 53.02 52.92 53.02 53.02 52.92 72.21 72.31 53.02 52.92   52.92 72.21   72.21 72.21
B3LYP 53.02 74.41 54.22 53.62 72.61 53.02 52.92 53.02 72.61 53.02 52.92 52.92 53.12 72.41 72.21 72.41 52.92 72.21 72.41 72.21
B3LYPultrafine   74.41     53.12 72.51 72.41 72.51   72.41 72.21 72.41 72.51 72.41   72.41 52.92   72.41 72.21
B3PW91 72.41 54.12 54.12 53.52 53.02 52.92 72.31 52.92 72.51 52.92 72.11 72.21 53.02 52.82   52.92 72.11   72.21 72.11
mPW1PW91 72.41 54.12 74.41 53.62 53.02 53.02 52.92 52.92 53.02 52.92 72.11 72.21 52.92 72.21   52.92 72.11   72.31 72.11
M06-2X 72.51 74.51 54.22 73.51 53.12 72.71 72.71 72.81 72.81 72.51 72.51 72.61 72.71 72.51   72.61 72.51   72.61 72.51
PBEPBE 72.71 74.71 74.71 73.41 53.12 53.12 53.02 53.12 53.12 53.02 72.21 72.41 53.12 53.02   72.41 72.31   72.41 72.31
PBEPBEultrafine   74.71     53.12 72.51 72.41 72.61   72.41 72.21 72.41 72.61 72.41   72.41 72.31   72.41 72.31
PBE1PBE 72.51 74.51 74.51 73.31 53.02 72.51 72.41 72.51 72.51 72.31 72.11 72.31 72.41 72.21   72.31 72.11   72.31 72.11
HSEh1PBE 72.51 54.12 74.41 73.31 52.92 72.51 52.92 72.51 72.51 72.31 72.11 72.31 72.41 52.82   72.31 72.11   72.31 72.21
TPSSh 72.71 75.01 75.01 73.71 53.32 72.81 53.22 72.81 72.91 53.22 72.51 72.61 72.81 53.12 72.51 72.71 72.51 72.51 72.61 72.51
wB97X-D 72.41 74.21 54.02 73.31 53.12 72.51 53.12 72.51 53.12 72.41 72.21 52.92 53.12 52.92 72.21 72.41 52.92 72.21 72.41 72.21
B97D3 72.81 54.32 74.61 73.41 53.12 72.61 53.12 72.61 53.12 72.51 52.92 52.92 72.61 53.02 72.31 72.51 52.92 72.31 72.51 72.31
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 aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 72.51 54.62 54.62 54.12 53.62 53.52 53.42 53.42 53.42 73.31 73.01 72.91 53.42 73.01 73.01 73.11 73.01 73.01 73.11 73.01
MP2=FULL 72.51 75.01 75.01 74.01 53.62 73.21 73.21 53.42 73.01 73.31 72.91 72.81 73.11 72.91 72.91 73.11 72.91 72.91 73.11 73.01
MP3         53.52   53.32         72.51 72.81 72.61            
MP3=FULL         53.42   53.32         72.51 72.81 72.61            
MP4   75.01     73.31       73.11     72.91 73.11 73.01   73.21        
MP4=FULL   75.01     73.31       73.01       73.11              
B2PLYP 72.61 74.71 74.71 73.61 53.22 72.81 72.71 72.81 72.81 72.81 72.61 72.61 72.81 53.12   72.71 72.61   72.71 72.61
B2PLYP=FULL 72.61 74.71 74.71 73.61 72.91 72.81 72.71 72.81 72.81 72.81 72.51 72.61 72.81 72.61   72.71 72.61   72.71 72.61
B2PLYP=FULLultrafine 72.61 74.71 74.71 73.61 53.32 72.81 72.71 72.81 72.81 72.81 72.51 72.61 72.81 72.61   72.71 72.61   72.71 72.61
Configuration interaction CID   74.41 74.41 73.51 72.91     72.61                        
CISD   74.51 74.51 73.61 72.91     72.61                        
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 aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   74.81 74.81 73.91 73.21 73.11 73.01 72.91 72.91 73.01   72.71 72.91 72.71   72.91 72.71      
QCISD(T)         73.31             72.81 73.01              
QCISD(T)=FULL         73.31   73.11           73.01              
Coupled Cluster CCD   74.71 74.71 73.71 73.11 73.01 72.91 72.81 72.81 73.01   72.61 72.81 72.61   72.81 72.61      
CCSD         73.11             72.61 72.91 72.71            
CCSD=FULL                       72.61 72.91 72.71   72.81        
CCSD(T)         73.31               73.01              
CCSD(T)=FULL         73.21             72.71 73.01              
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ 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 53.72 53.22 53.62 53.12 53.52 53.52     52.92
density functional BLYP                 72.41
B1B95 19.21 18.91             72.21
B3LYP 53.82 53.32 53.62 53.12 53.42 53.52     53.02
B3LYPultrafine                 72.31
B3PW91                 72.11
mPW1PW91                 72.11
M06-2X                 72.51
PBEPBE                 52.92
PBEPBEultrafine                 72.31
PBE1PBE                 72.21
HSEh1PBE                 72.21
TPSSh                 72.51
wB97X-D 73.51 72.91 73.31 72.71 73.21 73.21     72.21
B97D3                 72.31
Moller Plesset perturbation MP2 54.32 53.82 54.32 53.82 54.22 54.22     53.32
MP2=FULL                 72.91
B2PLYP                 72.61
B2PLYP=FULL                 72.61
B2PLYP=FULLultrafine                 72.61
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.