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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) 6-311+G(3df,2p) TZVP Def2TZVPP 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 1 0.067  
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    
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 0.079 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 1 0.037  
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 0.159 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 1 0.020  
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 0.021   1 0.017   1 0.016      
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 0.742 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 1 0.054  
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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) 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 0.154   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.