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Comparison of experiment and theory for rCuCl

Species with coordinate rCuCl
Species Name
CuCl Copper monochloride
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 0.006
composite G2 1 0.058

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 0.038 1 0.091 1 0.121 2 0.058 1 0.058 1 0.124 1 0.132 1 0.132 1 0.023 1 0.126 1 0.137 1 0.086      
density functional LSDA 1 0.027 1 0.275 1 0.211 1 0.040 1 0.105 1 0.105 1 0.031 1 0.044 1 0.044 1 0.149            
BLYP     1 0.273 1 0.025 2 0.036 1 0.040 1 0.044 1 0.031 1 0.031 1 0.091            
B1B95     1 0.152 1 0.009 1 0.052 1 0.053   1 0.014 1 0.014 1 0.095            
B3LYP 1 0.130 1 0.008 1 0.138 1 0.020 1 0.042 1 0.042 1 0.042 1 0.026 1 0.026 1 0.085   1 0.056 1 0.028      
B3LYPultrafine                               1 0.045
B3PW91   1 0.012 1 0.148 1 0.014 1 0.050 1 0.050 1 0.027 1 0.016 1 0.016 1 0.093            
mPW1PW91 1 0.390 1 0.012 1 0.148 1 0.013 1 0.049 1 0.049 1 0.028 1 0.016 1 0.016 1 0.091            
M06-2X     1 0.117   1 0.008                      
PBEPBE   1 0.320 1 0.263 1 0.009 1 0.058 1 0.058 1 0.019 1 0.008 1 0.008 1 0.107 1 0.013   1 0.010      
PBEPBEultrafine         1 0.058                      
PBE1PBE         1 0.052                      
HSEh1PBE   1 0.013     1 0.053   1 0.025               1 0.020  
TPSSh         1 0.039   1 0.017     1 0.082         1 0.013  
wB97X-D     1 0.098   1 0.038   1 0.022   1 0.014     1 0.031   1 0.022 1 0.019 1 0.020
B97D3   1 0.002     1 0.028   1 0.028   1 0.020   1 0.021       1 0.021 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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2   1 0.041 1 0.111 1 0.037 2 0.060 1 0.066 1 0.004 2 0.007 1 0.008 1 0.098   1 0.048 1 0.004      
MP2=FULL   1 0.046 1 0.109 1 0.041 1 0.069 1 0.069 1 0.002 1 0.002 1 0.002 1 0.114            
MP3             1 0.015                  
MP3=FULL         1 0.011   1 0.049                  
MP4   1 0.074     1 0.070                      
B2PLYP         1 0.048                   1 0.017  
Configuration interaction CID   1 0.074 1 0.085 1 0.072 1 0.020     1 0.061 1 0.061              
CISD   1 0.080 1 0.083 1 0.065 1 0.023     1 0.059 1 0.059              
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 0.129 1 0.018 1 0.276 1 0.132 1 0.132   1 0.046 1 0.046 1 0.018            
QCISD(T)       1 0.149 1 0.188 1 0.188 1 0.016 1 0.028 1 0.028 1 0.159            
Coupled Cluster CCD   1 0.118 1 0.037 1 0.066 1 0.034 1 0.034 1 0.040 1 0.049 1 0.049 1 0.056            
CCSD       1 0.067 1 0.029 1 0.029 1 0.037 1 0.047 1 0.047 1 0.056            
CCSD(T)       1 0.067 1 0.037 1 0.037 1 0.031 1 0.040 1 0.040 1 0.068            
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 0.151   1 0.152   1 0.157 1 0.132
density functional B1B95         1 0.079          
B3LYP         1 0.087   1 0.087   1 0.101 1 0.071
Moller Plesset perturbation MP2         1 0.081   1 0.080   1 0.121 1 0.060
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.