return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Comparison of experiment and theory for rOCa

Species with coordinate rOCa
Species Name
CaOH Calcium monohydroxide
The small prefix is the number of bonds with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in Å
Methods with predefined basis sets
semi-empirical PM6 1 0.050
composite G2 1 0.094
G3B3 1 0.034
G4 1 0.028

rms differences (calculated - experiment) in Å
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) TZVP cc-pVDZ cc-pVTZ
hartree fock HF 1 0.065 1 0.072 1 0.061 1 0.111 1 0.094 1 0.093 1 0.125 1 0.030 1 0.032 1 0.061 1 0.151    
density functional SVWN   1 0.074     1 0.068   1 0.100       1 0.138    
BLYP 1 0.114 1 0.122 1 0.082 1 0.142 2 0.111 1 0.108 1 0.144 1 0.003 1 0.001 1 0.059      
B3LYP     1 0.067 1 0.120 1 0.093 1 0.092 1 0.129 1 0.005 1 0.004 1 0.049 1 0.162    
B3PW91 1 0.091 1 0.087 1 0.061 1 0.115 1 0.089 1 0.089 1 0.123 1 0.012 1 0.010 1 0.042      
mPW1PW91 1 0.086 1 0.081 1 0.057 1 0.110 1 0.085 1 0.085 1 0.119 1 0.013 1 0.011 1 0.040      
M06-2X     1 0.082   1 0.086                
PBEPBE 1 0.109 1 0.109 1 0.072 1 0.132 1 0.098 1 0.098 1 0.134 1 0.015 1 0.014 1 0.048      
PBE1PBE         1 0.084                
HSEh1PBE   1 0.082     1 0.084   1 0.119           1 0.017
TPSSh         1 0.088   1 0.134     1 0.025     1 0.032
wB97X-D     1 0.045   1 0.086   1 0.138   1 0.029   1 0.177 1 0.138 1 0.020
B97D3   1 0.247     1 0.112       1 0.027        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ
Moller Plesset perturbation MP2 1 0.076 1 0.109 1 0.098 1 0.127 2 0.100 1 0.098 1 0.143 2 0.014 1 0.022 1 0.047 1 0.201    
MP2=FULL 1 0.072 1 0.093 1 0.075 1 0.127 1 0.098 1 0.098 1 0.142 1 0.018 1 0.021 1 0.046      
MP3             1 0.095            
MP3=FULL         1 0.096   1 0.148            
MP4 1 0.110 1 0.122     1 0.102       1 0.025 1 0.048      
B2PLYP         1 0.093               1 0.015
Configuration interaction CID   1 0.101     1 0.094       1 0.024 1 0.045      
CISD   1 0.106     1 0.096       1 0.024 1 0.045      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ
Quadratic configuration interaction QCISD 1 0.102 1 0.116   1 0.129 1 0.099 1 0.099 1 0.138 1 0.024 1 0.027 1 0.047      
QCISD(T)   1 0.119 1 0.105 1 0.129 1 0.100   1 0.140 1 0.022 1 0.025        
Coupled Cluster CCD 1 0.069 1 0.103   1 0.123 1 0.096 1 0.095 1 0.135 1 0.022 1 0.025 1 0.045      
CCSD   1 0.109 1 0.099 1 0.126 1 0.098   1 0.137 1 0.023 1 0.026 1 0.046      
CCSD(T)     1 0.104 1 0.129 1 0.100   1 0.099 1 0.022 1 0.025 1 0.046      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1 0.003   1 0.003   1 0.121 1 0.030
density functional B3LYP 1 0.005   1 0.007   1 0.120 1 0.015
Moller Plesset perturbation MP2 1 0.024   1 0.023   1 0.136 1 0.035
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.