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Comparison of experiment and theory for rFGa

Species with coordinate rFGa
Species Name
GaF3 Gallium trifluoride
GaF Gallium 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 4 0.013
PM6 4 0.003
composite G2 4 0.013
G3 4 0.017
G3B3 4 0.008
G4 4 0.005
CBS-Q 4 0.003

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 4 0.200 4 0.051 4 0.019 4 0.012 4 0.015 4 0.015 4 0.008 4 0.008 4 0.008 4 0.016 4 0.011 4 0.004 4 0.016 1 0.013 4 0.009 4 0.017 1 0.012
density functional LSDA 4 0.210 4 0.016 4 0.016 4 0.016 4 0.005 4 0.005 4 0.013 4 0.003 4 0.003 4 0.012 4 0.006 4 0.008 4 0.010   4 0.010 4 0.011  
SVWN   4 0.064     4 0.005 4 0.005 4 0.013 4 0.003 4 0.003 4 0.012   4 0.008 4 0.010   4 0.010 4 0.011  
BLYP 4 0.191 4 0.036 4 0.019 4 0.052 8 0.032 4 0.034 4 0.054 4 0.040 4 0.040 4 0.024 4 0.045 4 0.044 4 0.034        
B1B95 4 0.199 4 0.009 4 0.009 4 0.026 4 0.004 4 0.004 4 0.019 4 0.011 4 0.011 4 0.002 4 0.012 4 0.017 4 0.006   4 0.017 5 0.008  
B3LYP 4 0.203 4 0.045 4 0.005 4 0.034 4 0.013 4 0.013 4 0.031 4 0.020 4 0.020 4 0.006 4 0.023 4 0.025 4 0.013 1 0.021 4 0.028 4 0.016 1 0.023
B3LYPultrafine         4 0.013             4 0.025 4 0.013   4 0.027 4 0.016  
B3PW91 4 0.198 4 0.045 4 0.005 4 0.030 4 0.009 4 0.009 4 0.024 4 0.015 4 0.015 4 0.002 4 0.017 4 0.022 4 0.008     1 0.014  
mPW1PW91 4 0.201 4 0.048 4 0.007 4 0.026 4 0.005 4 0.005 4 0.020 4 0.011 4 0.011 4 0.002 4 0.013 4 0.018 4 0.005   4 0.017 4 0.007  
M06-2X 4 0.208 4 0.048 8 0.008 4 0.025 4 0.002 4 0.002 4 0.016 4 0.010 4 0.010 5 0.003 4 0.012 4 0.016 5 0.006   4 0.014 5 0.008  
PBEPBE 4 0.189 4 0.038 4 0.014 4 0.046 4 0.026 4 0.026 4 0.044 4 0.032 4 0.032 4 0.017 4 0.035 4 0.038 4 0.024   4 0.041 4 0.026  
PBEPBEultrafine         4 0.026             4 0.038 4 0.024   4 0.040 4 0.026  
PBE1PBE 4 0.202 4 0.007 4 0.007 4 0.027 4 0.005 4 0.005 4 0.020 4 0.011 4 0.011 4 0.001 4 0.013 4 0.018 4 0.005   4 0.017 4 0.007  
HSEh1PBE 4 0.202 4 0.048 4 0.007 4 0.027 4 0.005 4 0.005 4 0.021 4 0.011 4 0.011 4 0.001 4 0.013 4 0.019 4 0.006   4 0.018 4 0.008  
TPSSh                   4 0.009              
wB97X-D     4 0.007   4 0.006   4 0.018   4 0.011   4 0.011 4 0.018 4 0.004     4 0.005  
B97D3   4 0.030     4 0.020       4 0.026             4 0.019  
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 4 0.199 4 0.040 4 0.008 4 0.039 8 0.021 4 0.020 4 0.038 8 0.024 4 0.023 5 0.017 4 0.011 4 0.022 4 0.001 1 0.004 4 0.020 5 0.005 1 0.004
MP2=FULL 4 0.199 4 0.041 4 0.008 4 0.030 4 0.003 4 0.003 4 0.019 4 0.009 4 0.009 5 0.004 4 0.011 4 0.023 4 0.003 1 0.014 4 0.018 5 0.005 1 0.019
MP3         4 0.011   4 0.026                    
MP4   4 0.036     4 0.024       4 0.028   4 0.015 4 0.027 4 0.003   4 0.024 4 0.008  
MP4=FULL   4 0.037     4 0.006       4 0.014     4 0.027 4 0.001   4 0.022 4 0.006  
B2PLYP         1 0.013         1 0.008     1 0.010     1 0.014  
Configuration interaction CID   4 0.044 4 0.011 4 0.030 4 0.006     4 0.010                  
CISD   4 0.043 4 0.010 4 0.031 4 0.008     4 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   4 0.039 4 0.006 4 0.040 5 0.018 4 0.018 4 0.035 4 0.021 4 0.021 5 0.015 4 0.009 4 0.022 5 0.003   4 0.017 5 0.005  
QCISD(T)         4 0.020           4 0.012 4 0.024 4 0.001   4 0.019 4 0.005  
Coupled Cluster CCD   4 0.042 4 0.009 4 0.035 5 0.013 4 0.013 4 0.029 4 0.016 4 0.016 4 0.011 4 0.006 4 0.018 4 0.006   4 0.013 4 0.007  
CCSD         5 0.015         1 0.011 4 0.007 4 0.020 5 0.004 1 0.010 4 0.014 5 0.005 1 0.010
CCSD=FULL         5 0.002         1 0.008 4 0.008 4 0.020 5 0.007 1 0.017 4 0.013 5 0.008 1 0.022
CCSD(T)         4 0.019           4 0.011 4 0.023 4 0.001 1 0.005 4 0.018 4 0.004 1 0.005
CCSD(T)=FULL         4 0.002           4 0.011 4 0.024 4 0.003 1 0.013 4 0.016 4 0.006 1 0.017
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 4 0.012   4 0.012   4 0.040 4 0.030
density functional B3LYP 4 0.031   4 0.033   4 0.016 4 0.043
Moller Plesset perturbation MP2 4 0.030   4 0.030   4 0.010 4 0.057
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.