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Comparison of experiment and theory for rFSc

Species with coordinate rFSc
Species Name
ScF Scandium 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 PM6 1 0.023
composite CBS-Q 1 0.002

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 1 0.057 1 0.013 1 0.013 1 0.041 1 0.054 1 0.004 1 0.020 1 0.004 1 0.004 1 0.005 1 0.032 1 0.027 1 0.017 1 0.016 1 0.027 1 0.018 1 0.017
density functional LSDA 1 0.076 1 0.061 1 0.061 1 0.025 1 0.059 1 0.059 1 0.036 1 0.049 1 0.049 1 0.060 1 0.020 1 0.033 1 0.034   1 0.027 1 0.032  
SVWN   1 0.061     1 0.059 1 0.059 1 0.036 1 0.049 1 0.049 1 0.060   1 0.033 1 0.034   1 0.027 1 0.032  
BLYP 1 0.100 1 0.028 1 0.028 1 0.012 3 0.027 1 0.019 1 0.012 1 0.008 1 0.008 1 0.021 1 0.026 1 0.008 1 0.012        
B1B95 1 0.080 1 0.037 1 0.037 1 0.004 1 0.033 1 0.033 1 0.006 1 0.026 1 0.026 1 0.034 1 0.008 1 0.004 1 0.007   1 0.002 1 0.005  
B3LYP 1 0.083 1 0.034 1 0.034 1 0.008 1 0.026 1 0.026 1 0.002 1 0.018 1 0.018 1 0.028 1 0.017 1 0.002 1 0.003 1 0.003 1 0.011 1 0.005 1 0.004
B3LYPultrafine   1 0.033     1 0.025 1 0.025 1 0.003 1 0.018     1 0.017 1 0.003 1 0.003   1 0.011 1 0.006  
B3PW91 1 0.083 1 0.037 1 0.037 1 0.005 1 0.031 1 0.031 1 0.006 1 0.024 1 0.024 1 0.033 1 0.009 1 0.003 1 0.006        
mPW1PW91 1 0.079 1 0.038 1 0.038 1 0.003 1 0.033 1 0.033 1 0.008 1 0.027 1 0.027 1 0.035 1 0.006 1 0.005 1 0.009   1 0.001 1 0.006  
M06-2X 1 0.069 1 0.031 3 0.040 1 0.011 1 0.028 1 0.028 1 0.004 1 0.023 1 0.023 1 0.029 1 0.015 1 0.000 1 0.002   1 0.005 1 0.000  
PBEPBE 1 0.098 1 0.035 1 0.035 1 0.004 1 0.030 1 0.030 1 0.002 1 0.021 1 0.021 1 0.032 1 0.012 1 0.002 1 0.003   1 0.006 1 0.000  
PBEPBEultrafine   1 0.035     1 0.029 1 0.029 1 0.002 1 0.021     1 0.011 1 0.002 1 0.002   1 0.006 1 0.000  
PBE1PBE 1 0.079 1 0.040 1 0.040 1 0.003 1 0.035 1 0.035 1 0.009 1 0.029 1 0.029 1 0.036 1 0.004 1 0.006 1 0.010   1 0.000 1 0.008  
HSEh1PBE 1 0.079 1 0.039 1 0.039 1 0.003 1 0.033 1 0.033 1 0.007 1 0.027 1 0.027 1 0.035 1 0.006 1 0.005 1 0.008   1 0.001 1 0.006  
TPSSh   1 0.033 1 0.033 1 0.006 1 0.028 1 0.028 1 0.002 1 0.020   2 0.031 1 0.012 1 0.000 1 0.002   1 0.006 1 0.000  
wB97X-D     2 0.029   2 0.030   2 0.045   2 0.031   2 0.054 2 0.045 2 0.042     2 0.045  
B97D3   2 0.028     2 0.071       2 0.030             2 0.064  
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 1 0.072 1 0.013 1 0.013 1 0.044 3 0.060 1 0.002 1 0.036 3 0.056 1 0.001 1 0.019 1 0.054 1 0.038 1 0.055 1 0.065 1 0.055 1 0.064 1 0.069
MP2=FULL 1 0.072 1 0.027 1 0.027 1 0.030 1 0.029 1 0.029 1 0.004 1 0.033 1 0.033 1 0.040 1 0.018 1 0.005 1 0.008 1 0.012 1 0.008 1 0.010 1 0.013
MP3         1 0.004   1 0.034       1 0.054 1 0.041 1 0.058        
MP3=FULL         1 0.021   1 0.011       1 0.026 1 0.012 1 0.000        
MP4   1 0.009     1 0.005       1 0.003   1 0.057 1 0.043 1 0.061   1 0.062 1 0.073  
MP4=FULL   1 0.021     1 0.025       1 0.029     1 0.010 1 0.004   1 0.014 1 0.006  
B2PLYP 1 0.078 1 0.028 1 0.028 1 0.019 1 0.019 1 0.019 1 0.010 1 0.015 1 0.015 1 0.016 1 0.024 1 0.011 1 0.014   1 0.022 1 0.019  
B2PLYP=FULL 1 0.079 1 0.031 1 0.031 1 0.016 1 0.028 1 0.028 1 0.002 1 0.023 1 0.023 1 0.031 1 0.015 1 0.003 1 0.001   1 0.009 1 0.000  
Configuration interaction CID   1 0.009 1 0.009 1 0.050 1 0.006     1 0.006                  
CISD   1 0.009 1 0.009 1 0.049 1 0.004     1 0.005                  
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   1 0.006 1 0.006 1 0.056 1 0.010 1 0.010 1 0.044 1 0.013 1 0.013 1 0.031 1 0.063 1 0.051 1 0.066   1 0.067 1 0.076  
QCISD(T)         1 0.008           1 0.061 1 0.048 1 0.064   1 0.065 1 0.075  
QCISD(T)=FULL         1 0.021   1 0.012         1 0.015 1 0.001 1 0.002 1 0.018 1 0.001 1 0.003
QCISD(TQ)         1 0.006   1 0.039         1 0.046 1 0.064 1 0.075 1 0.063 1 0.074 1 0.079
QCISD(TQ)=FULL         1 0.022   1 0.012               1 0.017 1 0.002  
Coupled Cluster CCD   1 0.008 1 0.008 1 0.054 1 0.010 1 0.010 1 0.043 1 0.012 1 0.012 1 0.031 1 0.063 1 0.049 1 0.066   1 0.065 1 0.076  
CCSD         1 0.009           1 0.062 1 0.049 1 0.065 1 0.076 1 0.064 1 0.074 1 0.079
CCSD=FULL         1 0.020           1 0.029 1 0.016 1 0.002 1 0.001 1 0.018 1 0.001 1 0.002
CCSD(T)         1 0.007           1 0.061 1 0.047 1 0.064 1 0.075 1 0.064 1 0.074 1 0.079
CCSD(T)=FULL         1 0.021           1 0.027 1 0.014 1 0.000 1 0.003 1 0.017 1 0.002 1 0.003
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 1 0.065   1 0.066   1 0.041 1 0.043
density functional B3LYP 1 0.032   1 0.034   1 0.016 1 0.013
Moller Plesset perturbation MP2 1 0.059   1 0.067   1 0.045 1 0.042
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.