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Comparison of experiment and theory for aCCH

Species with coordinate aCCH
Species Name
CH3CH2SH ethanethiol
C6H6 Benzvalene
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1.321 1.421 1.421 1.221 0.721 0.721 0.721 0.621 0.721 0.721 0.816 0.721 0.35 0.721 0.721 0.721 0.721
density functional LSDA 1.016 1.116 1.116 0.816 0.321 0.321 0.321 0.321 0.421 0.421 0.316 0.316   0.421 0.321 0.321 0.321
BLYP 1.021 1.021 1.021 0.821 0.421 0.421 0.421 0.321 0.421 0.521 0.416 0.421   0.421 0.421 0.316 0.421
B1B95 1.221 1.316 1.221 0.921 0.421 0.416 0.421 0.316 0.421 0.421 0.416 0.421   0.421 0.321 0.321 0.321
B3LYP 1.121 1.121 1.121 0.821 0.421 0.421 0.421 0.421 0.421 0.521 0.516 0.421 0.35 0.421 0.421 0.421 0.421
B3LYPultrafine   1.121     0.421 0.421 0.421 0.421     0.516 0.421   0.421 0.421 0.421 0.421
B3PW91 1.121 1.121 1.121 0.921 0.421 0.421 0.421 0.321 0.421 0.421 0.516 0.421   0.421 0.421 0.416 0.416
mPW1PW91 1.121 1.121 1.121 0.921 0.421 0.421 0.421 0.321 0.421 0.421 0.516 0.421   0.421 0.421 0.421 0.421
M06-2X 1.221 1.221 1.221 0.921 0.321 0.321 0.321 0.321 0.321 0.421 0.316 0.321   0.321 0.321 0.321 0.321
PBEPBE 1.021 1.121 1.021 0.821 0.321 0.421 0.421 0.321 0.421 0.421 0.416 0.321 0.25 0.321 0.321 0.321 0.321
PBEPBEultrafine   1.121     0.321 0.421 0.421 0.321     0.416 0.321   0.321 0.321 0.321 0.321
PBE1PBE 1.121 1.316 1.121 0.921 0.421 0.421 0.421 0.321 0.421 0.421 0.416 0.421   0.421 0.421 0.321 0.421
HSEh1PBE 1.121 1.221 1.121 0.921 0.421 0.421 0.421 0.321 0.421 0.421 0.516 0.421   0.421 0.421 0.321 0.421
TPSSh 1.016 1.121 1.121 0.921 0.421 0.421 0.421 0.321 0.516 0.516 0.416 0.421   0.421 0.421 0.321 0.421
wB97X-D 1.116 1.316 1.121 1.016 0.421 0.416 0.421 0.316 0.421 0.516 0.416 0.421   0.321 0.421 0.416 0.421
B97D3 0.916 1.121 1.216 0.816 0.321 0.416 0.421 0.216 0.321 0.416 0.421 0.316   0.316 0.321 0.316 0.321
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1.121 1.121 1.121 0.721 0.321 0.321 0.321 0.316 0.221 0.221 0.316 0.221 0.15 0.321 0.321 0.321 0.321
MP2=FULL 1.121 1.121 1.121 0.721 0.321 0.321 0.321 0.321 0.221 0.221 0.316 0.221   0.321 0.221 0.221 0.321
MP3         0.421   0.421       0.416 0.321   0.321 0.321    
MP3=FULL   1.416 1.416 1.016 0.421 0.416 0.421 0.316 0.416 0.416   0.321   0.321 0.421 0.416  
MP4   1.221     0.321       0.321     0.221   0.321   0.25  
MP4=FULL   1.221     0.321       0.321         0.321   0.321  
B2PLYP 1.121 1.121 1.121 0.821 0.321 0.421 0.421 0.321 0.321 0.421 0.316 0.321   0.321 0.321 0.321 0.321
B2PLYP=FULL 1.121 1.121 1.121 0.821 0.421 0.421 0.421 0.321 0.321 0.421 0.316 0.321   0.321 0.321 0.321 0.321
B2PLYP=FULLultrafine 1.016 1.216 1.216 0.916 0.416 0.416 0.416 0.316 0.316 0.416 0.316 0.316   0.316 0.316 0.316 0.316
Configuration interaction CID   1.321 1.321 1.021 0.521     0.421     0.616            
CISD   1.321 1.321 1.021 0.521     0.421     0.616            
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   1.321 1.321 1.021 0.421 0.421 0.421 0.321 0.421 0.421 0.416 0.421   0.421 0.321 0.421 0.25
QCISD(T)         0.421     0.316     0.316 0.321   0.321   0.321  
QCISD(T)=FULL         0.35   0.421       0.316     0.321   0.321  
Coupled Cluster CCD   1.321 1.321 0.921 0.421 0.421 0.421 0.321 0.421 0.421   0.321   0.421 0.321 0.421 0.25
CCSD         0.421         0.421   0.421   0.421 0.321 0.421 0.25
CCSD=FULL         0.421         0.521   0.421   0.421 0.15 0.421 0.15
CCSD(T)         0.421 0.416 0.416 0.316 0.316 0.416 0.316 0.321   0.321   0.321  
CCSD(T)=FULL         0.421             0.321   0.321   0.25  
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

rms differences (calculated - experiment) in degrees
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         1.116 0.821 1.021 0.721 1.021 1.021
density functional B3LYP         0.821 0.421 0.721 0.421 0.821 0.821
wB97X-D         1.016 0.416 0.916 0.416 1.016 0.916
Moller Plesset perturbation MP2         0.421 0.421 0.321 0.321 0.321 0.321
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.