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Comparison of experiment and theory for rHCu

Species with coordinate rHCu
Species Name
CuH Copper monohydride
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 0.018
composite G2 2 0.022

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF 2 0.027 2 0.108 2 0.108 2 0.018 2 0.022 2 0.023 2 0.098 2 0.061 2 0.056 2 0.022   1 0.104     1 0.108
ROHF 2 0.027 2 0.108 2 0.108 2 0.018 2 0.022 2 0.023 2 0.098 2 0.061 2 0.056 2 0.022          
density functional LSDA 2 0.190 2 0.100 2 0.100 2 0.059 2 0.059 2 0.068 2 0.011 2 0.040 2 0.048 2 0.069         1 0.009
SVWN   1 0.311     1 0.059   1 0.011         1 0.017     1 0.009
BLYP   2 0.333 2 0.333 2 0.037 3 0.034 2 0.045 2 0.012 2 0.018 2 0.025 2 0.047         1 0.015
B1B95 2 0.035 2 0.097 2 0.097 2 0.045 2 0.043 2 0.048 2 0.019 2 0.018 2 0.026 2 0.049         1 0.023
B3LYP 2 0.061 2 0.091 2 0.091 2 0.045 2 0.044 2 0.049 2 0.016 2 0.021 2 0.027 2 0.051   1 0.013     1 0.020
B3LYPultrafine         2 0.043                   1 0.020
B3PW91 2 0.041 2 0.091 2 0.091 2 0.043 2 0.042 2 0.048 2 0.015 2 0.020 2 0.027 2 0.049         1 0.018
mPW1PW91 2 0.044 2 0.096 2 0.096 2 0.044 2 0.042 2 0.048 2 0.016 2 0.019 2 0.027 2 0.049         1 0.020
M06-2X     1 0.021   1 0.028                   1 0.078
PBEPBE 2 0.206 2 0.335 2 0.335 2 0.039 2 0.038 2 0.047 2 0.009 2 0.020 2 0.029 2 0.048          
PBEPBEultrafine                             1 0.013
PBE1PBE         1 0.042                   1 0.022
HSEh1PBE   1 0.094     1 0.043   1 0.016             1 0.018 1 0.019
TPSSh         1 0.027   1 0.009     1 0.033       1 0.009 1 0.016
wB97X-D     1 0.061   1 0.030   1 0.012   1 0.019     1 0.009 1 0.012 1 0.014 1 0.015
B97D3   1 0.051     1 0.024       1 0.017           1 0.010
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-pVTZ
Moller Plesset perturbation MP2 2 0.041 2 0.073 2 0.073 2 0.062 3 0.072 2 0.084 2 0.009 3 0.040 2 0.055 2 0.082   1 0.001     1 0.011
MP2=FULL 2 0.032 2 0.068 2 0.068 2 0.058 2 0.077 2 0.094 2 0.015 2 0.048 2 0.060 2 0.095         2 0.025
ROMP2   2 0.073 2 0.073 2 0.062 2 0.076 2 0.083 2 0.009 2 0.043 2 0.055 2 0.081          
MP3         2 0.053   1 0.044               1 0.048
MP3=FULL         1 0.035   1 0.022                
MP4   2 0.019     2 0.064       2 0.045           1 0.014
B2PLYP         1 0.045                 1 0.005 1 0.011
B2PLYP=FULL                             1 0.008
Configuration interaction CID   2 0.044 2 0.044 2 0.041 2 0.051     2 0.002             1 0.035
CISD   2 0.029 2 0.029 2 0.035 2 0.046     2 0.001             1 0.034
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-pVTZ
Quadratic configuration interaction QCISD   2 0.045 2 0.045     2 0.191 2 0.031 2 0.016 2 0.003 2 0.035         1 0.031
QCISD(T)         2 0.134   1 0.062 1 0.015 1 0.035   1 0.021 1 0.035     1 0.016
QCISD(T)=FULL                             1 0.065
Coupled Cluster CCD   2 0.003 2 0.003 2 0.047 2 0.058 2 0.067 2 0.020 2 0.004 2 0.019 2 0.062         1 0.032
CCSD         2 0.034                   1 0.032
CCSD=FULL                             1 0.026
CCSD(T)         2 0.032           2 0.026       1 0.021
CCSD(T)=FULL                     1 0.026       1 0.015
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-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 2 0.084   2 0.087   2 0.113 2 0.078
ROHF 2 0.084   2 0.087   2 0.113 2 0.078
density functional B3LYP 2 0.007   2 0.008   2 0.036 2 0.008
Moller Plesset perturbation MP2 2 0.007   2 0.008   2 0.076 2 0.005
ROMP2 2 0.007   2 0.008   2 0.076 2 0.005
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.