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Comparison of experiment and theory for rCuF

Species with coordinate rCuF
Species Name
CuF Copper monofluoride
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 0.085
composite G2 1 0.018

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 0.133 1 0.133 1 0.009 2 0.018 1 0.018 1 0.077 1 0.064 1 0.064 1 0.023 1 0.081 1 0.088      
density functional LSDA 1 0.232 1 0.181 1 0.181 1 0.096 1 0.118 1 0.118 1 0.026 1 0.041 1 0.041 1 0.126          
SVWN   1 0.033     1 0.118   1 0.026         1 0.017      
BLYP   1 0.145 1 0.145 1 0.056 2 0.074 1 0.078 1 0.030 1 0.008 1 0.008 1 0.089          
B1B95     1 0.150 1 0.058 1 0.079 1 0.080 1 0.024 1 0.002 1 0.002 1 0.087          
B3LYP 1 0.214 1 0.148 1 0.148 1 0.058 1 0.079 1 0.079 1 0.027 1 0.000 1 0.000 1 0.088   1 0.035      
B3LYPultrafine                             1 0.015
B3PW91   1 0.148 1 0.148 1 0.057 1 0.079 1 0.079 1 0.021 1 0.001 1 0.001 1 0.087          
mPW1PW91 1 0.207 1 0.148 1 0.148 1 0.057 1 0.079 1 0.079 1 0.022 1 0.003 1 0.003 1 0.086          
M06-2X     1 0.052   1 0.059                    
PBEPBE   1 0.149 1 0.149 1 0.061 1 0.084 1 0.084 1 0.019 1 0.002 1 0.002 1 0.094 1 0.018        
PBEPBEultrafine         1 0.084                    
PBE1PBE         1 0.081                    
HSEh1PBE   1 0.150     1 0.082   1 0.020             1 0.011  
TPSSh         1 0.073   1 0.010     1 0.083       1 0.004  
wB97X-D     1 0.138   1 0.068   1 0.018   1 0.001     1 0.021 1 0.018 1 0.011 1 0.017
B97D3   1 0.072     1 0.061       1 0.006           1 0.018
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 0.124 1 0.124 1 0.067 3 0.096 1 0.099 1 0.015 2 0.023 1 0.026 1 0.106   1 0.035   1 0.005 1 0.003
MP2=FULL   1 0.123 1 0.123 1 0.059 2 0.103 1 0.107 1 0.007 1 0.029 1 0.029 1 0.127       1 0.008  
MP3             1 0.060                
MP3=FULL         1 0.059   1 0.041                
MP4   1 0.113     1 0.098                    
B2PLYP         1 0.079                 1 0.005  
Configuration interaction CID   1 0.118 1 0.118 1 0.038 1 0.068     1 0.017 1 0.017            
CISD   1 0.119 1 0.119 1 0.039 1 0.068     1 0.016 1 0.016            
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 0.097 1 0.097 1 0.154 1 0.041 1 0.041 1 0.006 1 0.021 1 0.021 1 0.024          
QCISD(T)       1 0.134 1 0.155 1 0.155 1 0.220 1 0.024 1 0.024 1 0.156          
Coupled Cluster CCD   1 0.096 1 0.096 1 0.050 2 0.078 1 0.082 1 0.038 1 0.005 1 0.005 1 0.080          
CCSD       1 0.032 1 0.067 1 0.067 1 0.034 1 0.011 1 0.011 1 0.073          
CCSD(T)       1 0.001 1 0.062 1 0.062 1 0.033 1 0.001 1 0.001 1 0.081 1 0.030        
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 0.087   1 0.087   1 0.096 1 0.079
density functional B1B95 1 0.030          
B3LYP 1 0.028   1 0.029   1 0.046 1 0.029
Moller Plesset perturbation MP2 1 0.043   1 0.041   1 0.070 1 0.036
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.