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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) TZVP 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  
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  
SVWN   1 0.041     1 0.027 1 0.027 1 0.029 1 0.011 1 0.011 1 0.006    
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 0.115 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  
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 0.041 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  
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 0.107      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP 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  
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) TZVP 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) 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 0.278   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.