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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 Def2TZVPP 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 1 0.056      
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            
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 1 0.019      
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 0.135   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   1 0.012      
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 0.019   1 0.006   1 0.018       1 0.012 1 0.029
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 0.124 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 0.002   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 Def2TZVPP 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 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 0.087   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.