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Comparison of experiment and theory for rNaBr

Species with coordinate rNaBr
Species Name
NaBr Sodium Bromide
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 AM1 1 0.082
PM6 1 0.512
composite G2 1 0.009
G3B3 1 0.016
G4 1 0.008
CBS-Q 1 0.014

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
hartree fock HF 1 0.178 1 0.069 1 0.039 1 0.037 2 0.009 1 0.009 1 0.033 1 0.044 1 0.044 1 0.017 1 0.041 1 0.049   1 0.048 1 0.046 1 0.058 1 0.048 1 0.046
density functional LSDA 1 0.218 1 0.013 1 0.121 1 0.028 1 0.056 1 0.056 1 0.032 1 0.024 1 0.024 1 0.054     1 0.021 1 0.018   1 0.016    
SVWN   1 0.013     1 0.056   1 0.032         1 0.017            
BLYP 1 0.183 1 0.054 1 0.070 1 0.021 2 0.002 1 0.002 1 0.026 1 0.036 1 0.036 1 0.002       1 0.040        
B1B95 1 0.189 1 0.047 1 0.069 1 0.012 1 0.014 1 0.013 1 0.012 1 0.021 1 0.021 1 0.007     1 0.021 1 0.023   1 0.030    
B3LYP 1 0.189   1 0.078 1 0.009 1 0.015 1 0.015 1 0.011 1 0.022 1 0.022 1 0.010   1 0.028 1 0.017 1 0.025 1 0.020 1 0.030 1 0.023 1 0.020
B3LYPultrafine                                 1 0.021  
B3PW91 1 0.188 1 0.060 1 0.062 1 0.017 1 0.010 1 0.010 1 0.013 1 0.024 1 0.024 1 0.005       1 0.028        
mPW1PW91 1 0.191 1 0.053 1 0.068 1 0.012 1 0.015 1 0.015 1 0.009 1 0.019 1 0.019 1 0.009       1 0.023        
M06-2X     1 0.023   1 0.026                          
PBEPBE 1 0.189 1 0.055 1 0.071 1 0.016 1 0.010 1 0.010 1 0.016 1 0.025 1 0.025 1 0.005 1 0.020     1 0.029        
PBEPBEultrafine         1 0.010                          
PBE1PBE         1 0.019                          
HSEh1PBE   1 0.048     1 0.017   1 0.007             1 0.021        
TPSSh         1 0.007   1 0.012     1 0.002       1 0.024        
wB97X-D     1 0.029   1 0.001   1 0.021   1 0.031     1 0.037 1 0.021 1 0.035     1 0.033  
B97D3   1 0.069     1 0.013       1 0.045               1 0.046  
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
Moller Plesset perturbation MP2 1 0.183 1 0.079 1 0.036 1 0.046 3 0.017 1 0.018 1 0.044 2 0.032 1 0.034 1 0.024   1 0.050 1 0.049 2 0.042 1 0.044 1 0.073 2 0.048 1 0.046
MP2=FULL 1 0.186 1 0.080 1 0.041 1 0.047 2 0.011 1 0.012 1 0.037 1 0.024 1 0.024 1 0.006       2 0.029 1 0.005 1 0.061    
MP3         1 0.017   1 0.016                      
MP3=FULL         1 0.010   1 0.031                      
MP4 1 0.184 1 0.082     1 0.018       1 0.033 1 0.025       1 0.046        
B2PLYP         1 0.008                 1 0.024        
Configuration interaction CID   1 0.079     1 0.016       1 0.033 1 0.021                
CISD   1 0.081     1 0.016       1 0.034 1 0.021                
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
Quadratic configuration interaction QCISD 1 0.184 1 0.082   1 0.049 1 0.018 1 0.018 1 0.043 1 0.034 1 0.034 1 0.023     1 0.049 1 0.045        
QCISD(T)   1 0.083 1 0.035 1 0.049 1 0.019   1 0.045 1 0.034 1 0.034 1 0.025                
Coupled Cluster CCD 1 0.184 1 0.080   1 0.048 2 0.016 1 0.017 1 0.043 1 0.033 1 0.033 1 0.022     1 0.048 1 0.044        
CCSD         1 0.017                          
CCSD(T)     1 0.035 1 0.049 1 0.019   1 0.019 1 0.033 1 0.033 1 0.025 1 0.047   1 0.050 1 0.046   1 0.076 1 0.053  
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

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 0.142   1 0.092   1 0.115 1 0.094
density functional B1B95 1 0.136          
B3LYP 1 0.138   1 0.098   1 0.117 1 0.072
Moller Plesset perturbation MP2 1 0.158   1 0.108   1 0.113 1 0.104
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.