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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 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      
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          
SVWN   1 0.023     1 0.129   1 0.051         1 0.041      
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      
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 0.024   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        
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 0.003           1 0.008
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       1 0.031 3 0.054 1 0.114   2 0.028 1 0.039 1 0.136   1 0.010   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 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 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 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.