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Comparison of experiment and theory for rKF

Species with coordinate rKF
Species Name
KF Potassium Fluoride
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 0.277
composite G2 1 0.014
G3B3 1 0.066
G4 1 0.044

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
hartree fock HF   1 0.047 1 0.034 1 0.079 2 0.014 1 0.014 1 0.086 1 0.005 1 0.005 1 0.011 1 0.036 1 0.126  
density functional LSDA 1 0.075 1 0.043 1 0.075 1 0.060 1 0.041 1 0.041 1 0.033 1 0.094 1 0.094 1 0.086      
SVWN   1 0.043     1 0.041   1 0.033         1 0.093  
BLYP   1 0.138 1 0.013 1 0.136 2 0.027 1 0.027 1 0.104 1 0.026 1 0.026 1 0.024      
B1B95         1 0.005                
B3LYP   1 0.091 1 0.037 1 0.097 1 0.003 1 0.003 1 0.083 1 0.035 1 0.035 1 0.039   1 0.134  
B3LYPultrafine         1 0.002                
B3PW91   1 0.082 1 0.038 1 0.090 1 0.002 1 0.002 1 0.076 1 0.041 1 0.041 1 0.044      
mPW1PW91   1 0.070 1 0.045   1 0.007 1 0.007 1 0.071 1 0.043 1 0.043 1 0.047      
M06-2X     1 0.012   1 0.010                
PBEPBE   1 0.121 1 0.024 1 0.122 1 0.014 1 0.014 1 0.089 1 0.041 1 0.041 1 0.036      
PBEPBEultrafine         1 0.014                
PBE1PBE         1 0.008                
HSEh1PBE         1 0.008   1 0.069            
TPSSh         1 0.003   1 0.075     1 0.044      
wB97X-D     1 0.040   1 0.005   1 0.077   1 0.035     1 0.125 1 0.077
B97D3   1 0.096     1 0.027       1 0.025        
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
Moller Plesset perturbation MP2   1 0.107 1 0.006 1 0.105 3 0.007 1 0.007 1 0.101 2 0.011 1 0.010 1 0.044   1 0.179  
MP2=FULL   1 0.085 1 0.026 1 0.105 2 0.007 1 0.006 1 0.100 1 0.011 1 0.011 1 0.046      
MP3         1 0.003   1 0.004            
MP3=FULL         1 0.004   1 0.088            
MP4   1 0.145     1 0.008                
B2PLYP         1 0.001                
Configuration interaction CID   1 0.088 1 0.012 1 0.096 1 0.005     1 0.007          
CISD   1 0.098 1 0.008 1 0.100 1 0.006     1 0.007          
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
Quadratic configuration interaction QCISD   1 0.119 1 0.002 1 0.108 1 0.008 1 0.008 1 0.096 1 0.004          
QCISD(T)         1 0.006                
Coupled Cluster CCD   1 0.091 1 0.011 1 0.098 2 0.005 1 0.005 1 0.091 1 0.006          
CCSD         1 0.006                
CCSD(T)         1 0.006                
CCSD(T)=FULL         1 0.005                
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

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 0.042   1 0.046   1 0.103 1 0.114
density functional B1B95 1 0.039          
B3LYP 1 0.043   1 0.050   1 0.100 1 0.122
Moller Plesset perturbation MP2 1 0.065   1 0.071   1 0.123 1 0.140
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.