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Comparison of experiment and theory for rCuCu

Species with coordinate rCuCu
Species Name
Cu2 Copper dimer
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 0.045
composite G2 1 0.068

rms differences (calculated - experiment) in Å
Methods with standard basis sets
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 aug-cc-pVTZ
hartree fock HF 1 0.241 1 0.241 1 0.064 1 0.068 1 0.068 1 0.208 1 0.154 1 0.154 1 0.082 1 0.216      
density functional SVWN 1 0.000         1 0.051       1 0.045      
BLYP 1 0.062 1 0.062 1 0.196 2 0.175 1 0.203 1 0.046     1 0.210        
B3LYP 1 0.083 1 0.083 1 0.191 1 0.196 1 0.196 1 0.052 1 0.000 1 0.001 1 0.203 1 0.054      
B3LYPultrafine                         1 0.011
B3PW91 1 0.103 1 0.103 1 0.195 1 0.199 1 0.199 1 0.036 1 0.008 1 0.008 1 0.205        
mPW1PW91 1 0.113 1 0.113 1 0.192     1 0.039              
M06-2X   1 0.094   1 0.143                  
PBEPBE 1 0.075 1 0.075 1 0.205 1 0.211 1 0.211 1 0.023 1 0.007 1 0.007 1 0.216        
PBE1PBE       1 0.196                  
HSEh1PBE 1 0.337     1 0.198   1 0.037           1 0.045  
TPSSh       1 0.145   1 0.006     1 0.158     1 0.010  
wB97X-D   1 0.158   1 0.132   1 0.021   1 0.010   1 0.022 1 0.021 1 0.024 1 0.024
B97D3 1 0.143     1 0.130       1 0.007         1 0.023
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 aug-cc-pVTZ
Moller Plesset perturbation MP2     1 0.162 2 0.165 1 0.191 1 0.031 2 0.006 1 0.007 1 0.204 1 0.079      
MP2=FULL     1 0.166 1 0.203 1 0.203 1 0.008 1 0.001 1 0.001 1 0.236        
MP3           1 0.092              
MP3=FULL       1 0.093   1 0.035              
MP4 1 0.073     1 0.212                  
B2PLYP       1 0.197               1 0.021  
Configuration interaction CID     1 0.123 1 0.146     1 0.057 1 0.057          
CISD 1 0.507 1 0.507   1 0.152     1 0.053 1 0.053          
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 aug-cc-pVTZ
Quadratic configuration interaction QCISD             1 0.026 1 0.026          
Coupled Cluster CCD           1 0.071 1 0.057 1 0.057 1 0.170        
CCSD(T)             1 0.047 1 0.043          
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 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 0.193   1 0.193   1 0.200 1 0.151
density functional B3LYP 1 0.046   1 0.046   1 0.040 1 0.025
Moller Plesset perturbation MP2 1 0.067   1 0.067   1 0.110 1 0.016
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.