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Comparison of experiment and theory for rKCl

Species with coordinate rKCl
Species Name
KCl Potassium Chloride
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 0.083
composite G2 1 0.104
G3B3 1 0.009
G4 1 0.009

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 0.162 1 0.121 1 0.179 2 0.104 1 0.104 1 0.121 1 0.087 1 0.087 1 0.077 1 0.079 1 0.165  
density functional LSDA 1 0.036 1 0.065 1 0.014 1 0.091 1 0.000 1 0.000 1 0.016 1 0.053 1 0.053 1 0.045      
SVWN   1 0.065     1 0.000   1 0.016         1 0.081  
BLYP   1 0.147 1 0.092 1 0.169 2 0.084 1 0.081 1 0.102 1 0.038 1 0.038 1 0.040      
B1B95         1 0.051                
B3LYP   1 0.129 1 0.080 1 0.150 1 0.065 1 0.065 1 0.084 1 0.030 1 0.030 1 0.028   1 0.140  
B3LYPultrafine         1 0.064                
B3PW91   1 0.123 1 0.078 1 0.144 1 0.057 1 0.057 1 0.074 1 0.017 1 0.017 1 0.018      
mPW1PW91   1 0.117 1 0.071   1 0.052 1 0.052 1 0.068 1 0.013 1 0.013 1 0.014      
M06-2X     1 0.049   1 0.038                
PBEPBE   1 0.126 1 0.075 1 0.150 1 0.060 1 0.060 1 0.078 1 0.012 1 0.012 1 0.018      
PBEPBEultrafine         1 0.059                
PBE1PBE         1 0.050                
HSEh1PBE         1 0.049   1 0.066            
TPSSh         1 0.064   1 0.079     1 0.021      
wB97X-D     1 0.091   1 0.070   1 0.087   1 0.036     1 0.142 1 0.087
B97D3   1 0.144     1 0.086       1 0.039        
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 0.207 1 0.209 1 0.195 3 0.081 1 0.074 1 0.095 2 0.032 1 0.031 1 0.025   1 0.226  
MP2=FULL   1 0.177 1 0.116 1 0.195 2 0.079 1 0.074 1 0.095 1 0.029 1 0.029 1 0.022      
MP3         1 0.075   1 0.084            
MP3=FULL         1 0.084   1 0.101            
MP4   1 0.215     1 0.075                
B2PLYP         1 0.064                
Configuration interaction CID   1 0.211 1 0.217 1 0.195 1 0.077     1 0.043          
CISD   1 0.212 1 0.217 1 0.196 1 0.078     1 0.043          
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 0.216 1 0.224 1 0.198 1 0.077 1 0.077 1 0.096 1 0.039          
QCISD(T)         1 0.076                
Coupled Cluster CCD   1 0.213 1 0.223 1 0.196 2 0.081 1 0.076 1 0.096 1 0.038          
CCSD         1 0.077                
CCSD(T)         1 0.076                
CCSD(T)=FULL         1 0.076                
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 0.219   1 0.224   1 0.146 1 0.146
density functional B1B95 1 0.215          
B3LYP 1 0.218   1 0.219   1 0.123 1 0.123
Moller Plesset perturbation MP2 1 0.229   1 0.236   1 0.155 1 0.155
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.