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Comparison of experiment and theory for rLiNa

Species with coordinate rLiNa
Species Name
NaLi lithium sodium
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 1.297
composite G2 1 0.110
G3 1 0.110
G3B3 1 0.007
G4 1 0.055
CBS-Q 1 0.110

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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ Sadlej_pVTZ
hartree fock HF 1 0.393 1 0.147 1 0.147 1 0.110 2 0.110 1 0.110 1 0.115 1 0.112 1 0.112 1 0.105 1 0.112 1 0.113 1 0.118 1 0.110 1 0.110 1 0.115 1 0.110 1 0.110 1 0.077
density functional LSDA 1 0.464 1 0.021 1 0.028 1 0.029 1 0.036 1 0.036 1 0.034 1 0.036 1 0.036 1 0.055     1 0.046 1 0.042   1 0.051      
SVWN   1 0.021     1 0.036   1 0.034         1 0.028              
BLYP 1 0.434 1 0.031 1 0.035 1 0.007 2 0.043 1 0.002 1 0.001 1 0.014 1 0.014 1 0.004     1 0.002 1 0.005          
B1B95 1 0.437 1 0.063 1 0.065 1 0.014 1 0.012 1 0.012 1 0.014 1 0.015 1 0.015       1 0.014 1 0.014     1 0.063    
B3LYP 1 0.438 1 0.026 1 0.031 1 0.001 1 0.007 1 0.007 1 0.005 1 0.002 1 0.002 1 0.005   1 0.007 1 0.008 1 0.004 1 0.011 1 0.010 1 0.008 1 0.007 1 0.029
B3LYPultrafine         1 0.007                       1 0.054    
B3PW91 1 0.415 1 0.092 1 0.094 1 0.046 1 0.043 1 0.043 1 0.045 1 0.045 1 0.045 1 0.036     1 0.042 1 0.041          
mPW1PW91 1 0.418 1 0.087 1 0.090 1 0.045 1 0.042 1 0.042 1 0.044 1 0.045 1 0.045 1 0.036     1 0.042 1 0.041     1 0.039 1 0.038  
M06-2X     1 0.041   1 0.051                            
PBEPBE 1 0.426 1 0.063 1 0.066 1 0.031 1 0.025 1 0.025 1 0.027 1 0.035 1 0.035 1 0.023     1 0.026 1 0.028         1 0.005
PBE1PBE         1 0.032                            
HSEh1PBE   1 0.071     1 0.035   1 0.036             1 0.033          
TPSSh         1 0.092   1 0.093     1 0.090       1 0.090          
wB97X-D     1 0.113   1 0.057   1 0.057   1 0.054     1 0.061 1 0.057 1 0.054     1 0.054    
B97D3   1 0.122     1 0.103       1 0.105               1 0.102    
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ Sadlej_pVTZ
Moller Plesset perturbation MP2 1 0.403 1 0.137 1 0.126 1 0.106 3 0.096 1 0.089 1 0.093 2 0.088 1 0.081 1 0.085   1 0.099 1 0.107 1 0.085 1 0.083 1 0.104 2 0.092 1 0.084 2 0.056
MP2=FULL 1 0.427 1 0.135 1 0.119 1 0.103 2 0.087 1 0.079 1 0.082 1 0.052 1 0.052 1 0.067     1 0.093 2 0.056 1 0.052 1 0.078 2 0.013 1 0.037 1 0.014
MP3         1 0.074   1 0.091                        
MP3=FULL         1 0.086   1 0.087                        
MP4   1 0.112     1 0.069 1 0.069 1 0.072           1 0.085 1 0.069          
B2PLYP         1 0.023                 1 0.067          
Configuration interaction CID   1 0.102 1 0.089 1 0.078 1 0.061     1 0.049                      
CISD   1 0.110 1 0.094 1 0.088 1 0.064     1 0.051                      
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 1 0.426 1 0.110 1 0.095 1 0.088 1 0.064 1 0.064 1 0.067 1 0.051 1 0.051 1 0.061     1 0.079 1 0.061          
QCISD(T)         1 0.064 1 0.064 1 0.067 1 0.052 1 0.052 1 0.061     1 0.079 1 0.062   1 0.079 1 0.062    
Coupled Cluster CCD 1 0.435 1 0.102 1 0.089 1 0.078 2 0.074 1 0.061 1 0.064 1 0.049 1 0.049 1 0.062     1 0.078 1 0.063          
CCSD         1 0.064 1 0.064 1 0.067 1 0.051 1 0.051 1 0.061     1 0.079 1 0.061   1 0.079 1 0.062    
CCSD(T)   1 0.111     1 0.064 1 0.064 1 0.067 1 0.052 1 0.052 1 0.061     1 0.079 1 0.062 1 0.061 1 0.079 1 0.062 1 0.060  
CCSD(T)=FULL         1 0.056               1 0.066 1 0.007   1 0.052 1 0.011    
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ Sadlej_pVTZ

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 0.182 1 0.164 1 0.118 1 0.116 1 0.181 1 0.118
density functional B1B95 1 0.162 1 0.144        
B3LYP 1 0.157 1 0.139 1 0.076 1 0.073 1 0.131 1 0.000
Moller Plesset perturbation MP2 1 0.206 1 0.148 1 0.110 1 0.085 1 0.188 1 0.108
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.