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Comparison of experiment and theory for rLiK

Species with coordinate rLiK
Species Name
LiK Lithium Potassium
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 0.396
composite G2 1 0.158
G3 1 0.161
G3B3 1 0.065
G4 1 0.139
CBS-Q 1 0.158

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 0.137 1 0.266 1 0.260 1 0.237 1 0.237 1 0.237 1 0.246 1 0.239 1 0.239 1 0.230   1 0.241 1 0.161  
density functional LSDA 1 0.198 1 0.047 1 0.047 1 0.028 1 0.027 1 0.027 1 0.029 1 0.011 1 0.011 1 0.006   1 0.035    
BLYP 1 0.130 1 0.116 1 0.110 1 0.109 2 0.098 1 0.115 1 0.119 1 0.102 1 0.102 1 0.101   1 0.127    
B1B95 1 0.180   1 0.115 1 0.097 1 0.098 1 0.098 1 0.101 1 0.091 1 0.091 1 0.089   1 0.106    
B3LYP 1 0.154 1 0.105 1 0.101 1 0.095 1 0.098 1 0.098 1 0.101 1 0.088 1 0.088 1 0.087   1 0.107 1 0.071  
B3LYPultrafine         1 0.097                  
B3PW91 1 0.150 1 0.161 1 0.155 1 0.136 1 0.134 1 0.134 1 0.136 1 0.123 1 0.123 1 0.120   1 0.141    
mPW1PW91 1 0.156 1 0.160 1 0.154 1 0.134 1 0.132 1 0.132 1 0.135 1 0.123 1 0.123 1 0.119   1 0.139    
M06-2X 1 0.244 1 0.058 2 0.056 1 0.002 1 0.005 1 0.005 1 0.007 1 0.003 1 0.003 1 0.001   1 0.006    
PBEPBE 1 0.143 1 0.135 1 0.129 1 0.119 1 0.119 1 0.119 1 0.123 1 0.108 1 0.108 1 0.106   1 0.130 1 0.082  
HSEh1PBE 1 0.159 1 0.145 1 0.139 1 0.127 1 0.124 1 0.124 1 0.127 1 0.115 1 0.115 1 0.112   1 0.133    
TPSSh         1 0.117   1 0.118     1 0.109        
wB97X-D     1 0.101   1 0.070   1 0.070   1 0.068     1 0.073   1 0.070
B97D3   1 0.118     1 0.114   1 0.115   1 0.107   1 0.106      
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 0.139 1 0.250 1 0.235 1 0.231 2 0.106 1 0.123 1 0.128 2 0.068 1 0.076 1 0.001   1 0.213 1 0.147  
MP2=FULL 1 0.155 1 0.244 1 0.214 1 0.229 1 0.120 1 0.120 1 0.125 1 0.067 1 0.067 1 0.019   1 0.191    
MP3         1 0.102   1 0.074              
MP3=FULL         1 0.073   1 0.074              
MP4   1 0.220     1 0.097       1 0.061          
Configuration interaction CID   1 0.207 1 0.183 1 0.201 1 0.098     1 0.089            
CISD   1 0.216 1 0.187 1 0.211 1 0.103     1 0.089            
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 0.187 1 0.211 1 0.101 1 0.101 1 0.106 1 0.072 1 0.072 1 0.014   1 0.191    
QCISD(T)         1 0.099             1 0.191    
Coupled Cluster CCD   1 0.207 1 0.183 1 0.201 2 0.082 1 0.094 1 0.098 1 0.066   1 0.006   1 0.174    
CCSD         1 0.101                  
CCSD(T)         1 0.100             1 0.191    
CCSD(T)=FULL         1 0.098             1 0.177    
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 0.278   1 0.254   1 0.255 1 0.247
density functional B3LYP         1 0.244   1 0.223   1 0.095 1 0.101
Moller Plesset perturbation MP2         1 0.285   1 0.249   1 0.249 1 0.224
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.