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Comparison of experiment and theory for rFMg

Species with coordinate rFMg
Species Name
MgF2 Magnesium fluoride
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 2 0.047
PM3 2 0.001
PM6 2 0.058
composite G2 2 0.047
G3 2 0.047
G3B3 2 0.036
G4 2 0.033
CBS-Q 2 0.037

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 2 0.105 2 0.048 2 0.070 2 0.018 2 0.047 2 0.047 2 0.027 2 0.024 2 0.024 2 0.043 2 0.025 2 0.030 2 0.036 2 0.041 2 0.031 2 0.036 2 0.041
density functional LSDA 2 0.089 2 0.067 2 0.067 2 0.008 2 0.043 2 0.043 2 0.016 2 0.017 2 0.017 2 0.040 2 0.014 2 0.025 2 0.028   2 0.022 2 0.028  
SVWN   2 0.035     2 0.043 2 0.043 2 0.016 2 0.017 2 0.017 2 0.040   2 0.025 2 0.028   2 0.022 2 0.028  
BLYP 2 0.067 2 0.009 2 0.047 2 0.017 4 0.022 2 0.018 2 0.013 2 0.008 2 0.008 2 0.015 2 0.015 2 0.003 2 0.000        
B1B95 2 0.086 2 0.061 2 0.061 2 0.004 2 0.036 2 0.036 2 0.010 2 0.011 2 0.011 2 0.032 2 0.008 2 0.021 2 0.021     2 0.019  
B3LYP 2 0.081 2 0.028 2 0.059 2 0.000 2 0.033 2 0.033 2 0.005 2 0.007 2 0.007 2 0.029 2 0.002 2 0.017 2 0.016 2 0.020 2 0.011 2 0.014 2 0.020
B3LYPultrafine         2 0.033             2 0.018 2 0.016   2 0.011 2 0.014  
B3PW91 2 0.082 2 0.026 2 0.056 2 0.001 2 0.032 2 0.032 2 0.006 2 0.006 2 0.006 2 0.028 2 0.003 2 0.015 2 0.017        
mPW1PW91 2 0.085 2 0.031 2 0.059 2 0.003 2 0.035 2 0.035 2 0.009 2 0.010 2 0.010 2 0.032 2 0.007 2 0.018 2 0.020   2 0.015 2 0.019  
M06-2X 2 0.090 2 0.040 4 0.055 2 0.013 2 0.042 2 0.042 2 0.019 2 0.019 2 0.019 2 0.038 2 0.017 2 0.027 2 0.029   2 0.024 2 0.028  
PBEPBE 2 0.071 2 0.011 2 0.047 2 0.016 2 0.020 2 0.020 2 0.010 2 0.006 2 0.006 2 0.017 2 0.011 2 0.003 2 0.003   2 0.003 2 0.001  
PBEPBEultrafine         2 0.020             2 0.004 2 0.004   2 0.002 2 0.001  
PBE1PBE 2 0.086 2 0.060 2 0.060 2 0.003 2 0.035 2 0.035 2 0.009 2 0.010 2 0.010 2 0.031 2 0.008 2 0.018 2 0.021   2 0.015 2 0.019  
HSEh1PBE 2 0.086 2 0.031 2 0.060 2 0.003 2 0.035 2 0.035 2 0.009 2 0.010 2 0.010 2 0.031 2 0.007 2 0.019 2 0.020   2 0.015 2 0.019  
TPSSh         2 0.032   2 0.014     2 0.030     2 0.022        
wB97X-D     2 0.052   2 0.036   2 0.017   2 0.016   2 0.016 2 0.017 2 0.023     2 0.023  
B97D3   2 0.019     2 0.025       2 0.007             2 0.013  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 2 0.100 2 0.029 2 0.055 2 0.007 4 0.026 2 0.023 2 0.009 4 0.010 2 0.004 2 0.018 2 0.005 2 0.008 2 0.009 2 0.011 2 0.004 2 0.002 2 0.008
MP2=FULL 2 0.098 2 0.028 2 0.054 2 0.008 2 0.026 2 0.026 2 0.005 2 0.004 2 0.004 2 0.021 2 0.004 2 0.008 2 0.016 2 0.020 2 0.001 2 0.016 2 0.034
MP3         2 0.030   2 0.034                    
MP3=FULL         2 0.036   2 0.018                    
MP4   2 0.025     2 0.021       2 0.002   2 0.005 2 0.006 2 0.009   2 0.006 2 0.001  
MP4=FULL   2 0.024     2 0.024       2 0.002     2 0.007 2 0.017   2 0.002 2 0.016  
Configuration interaction CID   2 0.036 2 0.061 2 0.001 2 0.032     2 0.014                  
CISD   2 0.034 2 0.059 2 0.000 2 0.032     2 0.013                  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   2 0.029 2 0.055 2 0.006 2 0.025 2 0.025 2 0.004 2 0.006 2 0.006 2 0.022 2 0.001 2 0.010 2 0.015   2 0.002 2 0.010  
QCISD(T)         2 0.024           2 0.002 2 0.009 2 0.013   2 0.000 2 0.006  
Coupled Cluster CCD   2 0.034 2 0.059 2 0.002 2 0.029 2 0.029 2 0.001 2 0.010 2 0.010 2 0.025 2 0.004 2 0.014 2 0.018   2 0.006 2 0.014  
CCSD         2 0.027           2 0.002 2 0.012 2 0.017 2 0.020 2 0.004 2 0.012 2 0.018
CCSD=FULL         2 0.030           2 0.003 2 0.012 2 0.024 2 0.029 2 0.008 2 0.026 2 0.044
CCSD(T)         2 0.025           2 0.001 2 0.010 2 0.014 2 0.016 2 0.000 2 0.007 2 0.013
CCSD(T)=FULL         2 0.028           2 0.000 2 0.010 2 0.021 2 0.025 2 0.005 2 0.022 2 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) 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 2 0.034 2 0.029 2 0.012 2 0.041 2 0.017 2 0.003
density functional B3LYP 2 0.043 2 0.009 2 0.012 2 0.018 2 0.008 2 0.014
Moller Plesset perturbation MP2 2 0.060 2 0.003 2 0.019 2 0.010 2 0.004 2 0.027
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.