National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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IV.D.4. (XII.A.2.)

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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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 0.005 1 0.002 1 0.008   1 0.002 1 0.007 1 0.002
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 0.019   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           1 0.007                
PBEPBE   1 0.018     1 0.015 1 0.015 1 0.051 1 0.045 1 0.045 1 0.016 2 0.033   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 0.074   1 0.023     1 0.049   1 0.047
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 daug-cc-pVTZ
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 0.025   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          
B2PLYP=FULLultrafine         1 0.001               1 0.019 1 0.017     1 0.020    
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-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 cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1 0.089 1 0.041 1 0.033 1 0.002 1 0.019 1 0.038     1 0.008
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     1 0.009
PBEPBE                 1 0.017
Moller Plesset perturbation MP2 1 0.109 1 0.068 1 0.064 1 0.028 1 0.038 1 0.065     1 0.012
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.