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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 Def2TZVPP 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 1 0.089  
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        
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 1 0.038  
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 0.052   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     1 0.024  
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 0.102   1 0.039   1 0.031      
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 0.207 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 1 0.158  
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 Def2TZVPP 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 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 0.219   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.