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Comparison of experiment and theory for rCuO

Species with coordinate rCuO
Species Name
CuO Copper Monoxide
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 0.014
composite G2 1 0.042

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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF   1 0.005 1 0.005 1 0.082 2 0.040 1 0.040   1 0.079 1 0.079 1 0.051 1 0.071 1 0.081 1 0.095      
ROHF   1 0.064 1 0.064 1 0.071 1 0.043 1 0.043 1 0.141 1 0.121   1 0.036 1 0.145          
density functional LSDA 1 0.063 1 0.137 1 0.137 1 0.112 1 0.129 1 0.129 1 0.051 1 0.059 1 0.059 1 0.132            
BLYP   1 0.103 1 0.103 1 0.073 2 0.087 1 0.091 1 0.007 1 0.006 1 0.006 1 0.095            
B1B95     1 0.108 1 0.076 1 0.093 1 0.095 1 0.024 1 0.001 1 0.001 1 0.095           1 0.019
B3LYP 1 0.063 1 0.104 1 0.104 1 0.074 1 0.092 1 0.092 1 0.027 1 0.003 1 0.003 1 0.093   1 0.038 1 0.020      
B3LYPultrafine                               1 0.005
B3PW91   1 0.107 1 0.107 1 0.076 1 0.094 1 0.094 1 0.020 1 0.003 1 0.003 1 0.095            
mPW1PW91 1 0.063 1 0.104 1 0.104 1 0.072 1 0.091 1 0.091 1 0.027     1 0.091            
M06-2X     1 0.152   1 0.006                      
PBEPBE         1 0.099 1 0.099 1 0.006 1 0.019 1 0.019 1 0.103 1 0.004   1 0.004      
PBEPBEultrafine         1 0.099                      
PBE1PBE         1 0.094                      
HSEh1PBE   1 0.025     1 0.094   1 0.025               1 0.023  
TPSSh         1 0.087   1 0.004     1 0.092         1 0.002  
wB97X-D     1 0.128   1 0.076   1 0.019   1 0.002     1 0.023   1 0.019 1 0.016 1 0.021
B97D3   1 0.149     1 0.076   1 0.007   1 0.003   1 0.009       1 0.004 1 0.014
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-pVTZ
Moller Plesset perturbation MP2       1 0.031 3 0.054 1 0.114   2 0.028 1 0.039 1 0.136   1 0.010 1 0.017   1 0.013 1 0.018
MP2=FULL       1 0.035 2 0.099 1 0.126   1 0.052 1 0.052 1 0.069         1 0.008  
MP3             1 0.017                  
MP3=FULL         1 0.015   1 0.071                  
MP4   1 0.046     1 0.054                      
B2PLYP         1 0.119                   1 0.013  
Configuration interaction CID   1 0.031 1 0.031   1 0.089     1 0.006 1 0.006              
CISD   1 0.041 1 0.041 1 0.018 1 0.105                      
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-pVTZ
Quadratic configuration interaction QCISD         1 0.100                      
QCISD(T)         1 0.085                      
Coupled Cluster CCD         2 0.027 1 0.085       1 0.111            
CCSD         1 0.106     1 0.046 1 0.046 1 0.124            
CCSD(T)       1 0.058 1 0.080 1 0.093       1 0.100            
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-pVTZ

rms differences (calculated - experiment) in Å
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 0.155   1 0.156   1 0.178 1 0.145
density functional B1B95         1 0.030          
B3LYP         1 0.025   1 0.024   1 0.020 1 0.039
Moller Plesset perturbation MP2         1 0.076   1 0.075   1 0.130 1 0.068
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.