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Comparison of experiment and theory for rMgF

Species with coordinate rMgF
Species Name
MgF Magnesium monofluoride
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 PM3 1 0.004
PM6 1 0.084
composite G2 1 0.014
G3 1 0.014
G3B3 1 0.002
G4 1 0.001
CBS-Q 1 0.001

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 cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1 0.068 1 0.021 1 0.038 1 0.018 2 0.014 1 0.014 1 0.010 1 0.013 1 0.013 1 0.013 1 0.006 1 0.021 1 0.008 1 0.005 1 0.002 1 0.008   1 0.002 1 0.007
ROHF   1 0.021 1 0.038   1 0.014 1 0.014 1 0.010 1 0.013 1 0.013                    
density functional LSDA 1 0.056 1 0.006 1 0.035 1 0.028 1 0.009 1 0.009 1 0.024 1 0.020 1 0.020 1 0.009       1 0.009 1 0.007   1 0.014    
BLYP 1 0.032 1 0.020 1 0.013 1 0.055 2 0.014 1 0.018 1 0.056 1 0.048 1 0.048 1 0.019             1 0.047    
B1B95 1 0.048   1 0.028 1 0.035 1 0.002 1 0.001 1 0.032 1 0.029 1 0.029 1 0.002       1 0.017 1 0.015        
B3LYP 1 0.045 1 0.001 1 0.026 1 0.037 1 0.002 1 0.002 1 0.037 1 0.032   1 0.003 1 0.020 1 0.044 1 0.009 1 0.019   1 0.016   1 0.024 1 0.018
B3LYPultrafine         1 0.002                         1 0.011  
B3PW91   1 0.002 1 0.023 1 0.038 1 0.002 1 0.002 1 0.034 1 0.032   1 0.004             1 0.026    
mPW1PW91   1 0.003   1 0.033 1 0.001 1 0.001 1 0.030 1 0.028 1 0.028 1 0.000             1 0.022    
M06-2X     1 0.033   1 0.006                            
PBEPBE   1 0.018     1 0.015 1 0.015 1 0.051 1 0.045 1 0.045 1 0.016 1 0.033   1 0.017 1 0.033 1 0.033        
PBEPBEultrafine         1 0.015                            
PBE1PBE         1 0.001                            
HSEh1PBE   1 0.002     1 0.001   1 0.031               1 0.015        
TPSSh         1 0.001   1 0.020     1 0.001         1 0.011        
wB97X-D     1 0.020   1 0.003   1 0.017   1 0.018     1 0.022   1 0.017 1 0.008     1 0.009  
B97D3   1 0.015     1 0.014   1 0.031   1 0.033   1 0.021       1 0.023     1 0.049  
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 cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2   1 0.004 1 0.025 1 0.040 2 0.006 1 0.008 1 0.046 2 0.027 1 0.032 1 0.013   1 0.049 1 0.012 1 0.025   1 0.021 1 0.039 1 0.032 1 0.025
MP2=FULL   1 0.003     1 0.006 1 0.006 1 0.043 1 0.032               1 0.011 1 0.035    
MP3         1 0.001   1 0.003                        
MP3=FULL         1 0.004   1 0.016                        
MP4         1 0.011     1 0.034             1 0.023        
B2PLYP         1 0.002                   1 0.009        
Configuration interaction CID         1 0.001     1 0.024                      
CISD         1 0.002                            
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 cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   1 0.002     1 0.007   1 0.042 1 0.030 1 0.030         1 0.024 1 0.017        
QCISD(T)         1 0.007     1 0.032                      
Coupled Cluster CCD         1 0.003     1 0.026           1 0.019          
CCSD         1 0.004     1 0.029                      
CCSD(T)         1 0.007 1 0.007   1 0.031     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 Def2TZVPP 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)
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 0.089 1 0.041 1 0.033 1 0.002 1 0.019 1 0.038
density functional B1B95         1 0.090 1 0.045        
B3LYP         1 0.093 1 0.050 1 0.058 1 0.021 1 0.026 1 0.056
Moller Plesset perturbation MP2         1 0.109 1 0.068 1 0.064 1 0.028 1 0.038 1 0.065
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.