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Comparison of experiment and theory for rNaK

Species with coordinate rNaK
Species Name
NaK Sodium 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 0.258
composite G2 1 0.061
G3 1 0.063
G3B3 1 0.042
G4 1 0.005
CBS-Q 1 0.061

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 0.740 1 0.118 1 0.126 1 0.096 1 0.099 1 0.099 1 0.103 1 0.101 1 0.101 1 0.099 1 0.113  
density functional LSDA 1 0.790 1 0.704 1 0.704 1 0.188 1 0.184   1 0.185 1 0.195 1 0.195 1 0.203 1 0.158  
SVWN   1 0.168     1 0.184 1 0.184 1 0.185 1 0.195 1 0.195 1 0.203    
BLYP 1 0.738 1 0.080 1 0.110 1 0.069 2 0.044 1 0.058 1 0.058 1 0.072 1 0.072 1 0.074 1 0.043  
B1B95 1 0.764 1 0.040 1 0.040 1 0.079 1 0.076 1 0.076 1 0.076 1 0.073 1 0.073 1 0.081 1 0.049  
B3LYP 1 0.753 1 0.088 1 0.115 1 0.085 1 0.078 1 0.078 1 0.078 1 0.087 1 0.087 1 0.089 1 0.062  
B3LYPultrafine         1 0.079              
B3PW91 1 0.747 1 0.003 1 0.007 1 0.030 1 0.029 1 0.029 1 0.029 1 0.034 1 0.034 1 0.036 1 0.008  
mPW1PW91 1 0.751 1 0.000 1 0.003 1 0.029 1 0.028 1 0.028 1 0.028 1 0.032 1 0.032 1 0.034 1 0.008  
M06-2X 1 0.780 1 0.128 2 0.136 1 0.198 1 0.200 1 0.200 1 0.200 1 0.200   1 0.202 1 0.175  
PBEPBE 1 0.745 1 0.045 1 0.052 1 0.052 1 0.048 1 0.048 1 0.048 1 0.055 1 0.055 1 0.058 1 0.027  
HSEh1PBE 1 0.756 1 0.026 1 0.028 1 0.038 1 0.037 1 0.037 1 0.037 1 0.043 1 0.043 1 0.044 1 0.017  
TPSSh         1 0.020   1 0.020     1 0.016    
wB97X-D     1 0.020   1 0.053   1 0.053   1 0.053   1 0.033 1 0.053
B97D3   1 0.030     1 0.021       1 0.017      
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 0.742 1 0.117 1 0.108 1 0.091 2 0.014 1 0.019 1 0.015 2 0.044 1 0.057 1 0.145 1 0.115  
MP2=FULL 1 0.758 1 0.112 1 0.079 1 0.089 1 0.032 1 0.032 1 0.029 1 0.086 1 0.086 1 0.174 1 0.084  
MP3         1 0.035   1 0.013          
MP3=FULL         1 0.020   1 0.018          
MP4   1 0.106     1 0.034       1 0.055      
Configuration interaction CID   1 0.105 1 0.092 1 0.084 1 0.029     1 0.040        
CISD   1 0.119 1 0.097 1 0.098 1 0.022     1 0.040        
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 0.119 1 0.097 1 0.099 1 0.017 1 0.017 1 0.012 1 0.031 1 0.031 1 0.138 1 0.119  
QCISD(T)         1 0.017           1 0.119  
Coupled Cluster CCD   1 0.105 1 0.091 1 0.084 2 0.021 1 0.029 1 0.025 1 0.045 1 0.045 1 0.130 1 0.100  
CCSD         1 0.018              
CCSD(T)         1 0.017           1 0.119  
CCSD(T)=FULL         1 0.030           1 0.100  
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 0.154   1 0.110   1 0.124 1 0.094
density functional B3LYP 1 0.118   1 0.079   1 0.000 1 0.081
Moller Plesset perturbation MP2 1 0.191   1 0.131   1 0.137 1 0.082
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.