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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 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      
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          
SVWN   1 0.275     1 0.105   1 0.031         1 0.017      
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      
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 0.007   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        
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 0.020           1 0.023
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 0.041 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      
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 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 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 0.151   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.