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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) 6-311+G(3df,2p) TZVP Def2TZVPP 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 1 0.085      
density functional 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 1 0.033      
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 0.324   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     1 0.022      
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 0.022   1 0.007   1 0.023       1 0.023 1 0.051
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 0.162 2 0.165 1 0.191 1 0.031 2 0.006 1 0.007 1 0.204   1 0.079 1 0.018      
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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) 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 0.193   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.