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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 Def2TZVPP 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 1 0.050  
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        
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 1 0.030  
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 0.041   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     1 0.026  
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 0.093   1 0.025   1 0.012      
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
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 1 0.116  
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 Def2TZVPP 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 Def2TZVPP cc-pVDZ

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 0.042   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.