return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Comparison of experiment and theory for rFAs

Species with coordinate rFAs
Species Name
AsF Arsenic 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 2 0.048
PM6 2 0.094
composite G2 3 0.016
G3 3 0.009
G3B3 3 0.023
G3MP2 1 0.006
G4 2 0.006
CBS-Q 3 0.011

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 3 0.021 3 0.018 3 0.004 3 0.036 3 0.016 3 0.015 3 0.007 3 0.005 3 0.005 3 0.039 2 0.011 3 0.012 3 0.022 2 0.027 3 0.008 3 0.021 2 0.026
ROHF   2 0.017 2 0.003 2 0.037 2 0.013 2 0.013 2 0.004 2 0.007 2 0.007   1 0.007 2 0.014 2 0.021 1 0.023 2 0.009 2 0.019 1 0.023
density functional LSDA 3 0.010 3 0.006 3 0.006 3 0.050 3 0.001 3 0.001 3 0.015 3 0.021 3 0.021 3 0.027 2 0.013 3 0.022 3 0.002   3 0.028 3 0.003  
SVWN   2 0.005     2 0.001 2 0.001 2 0.014 2 0.021 2 0.021 2 0.027 1 0.014 2 0.022 2 0.002   2 0.027 2 0.003  
BLYP 3 0.015 3 0.031 3 0.041 3 0.088 5 0.038 3 0.038 3 0.055 3 0.065 3 0.065 3 0.011 2 0.059 3 0.061 3 0.043        
B1B95 3 0.009 3 0.009 3 0.009 3 0.053 3 0.004 3 0.004 3 0.016 3 0.026 3 0.026 3 0.021 2 0.016 3 0.026 3 0.003   3 0.030 3 0.005  
B3LYP 3 0.003 3 0.008 3 0.019 3 0.065 3 0.015 3 0.016 3 0.031 3 0.040 3 0.040 3 0.010 2 0.032 3 0.039 3 0.018 2 0.016 3 0.046 3 0.022 2 0.017
B3LYPultrafine   1 0.009     3 0.015 1 0.016 1 0.033 1 0.040     1 0.034 2 0.038 2 0.017   2 0.044 2 0.017  
B3PW91 3 0.002 3 0.006 3 0.016 3 0.060 3 0.011 3 0.011 3 0.023 3 0.033 3 0.033 3 0.016 2 0.022 3 0.033 3 0.009        
mPW1PW91 3 0.006 3 0.001 3 0.012 3 0.055 3 0.006 3 0.006 3 0.018 3 0.028 3 0.028 3 0.020 2 0.017 3 0.028 3 0.004   3 0.031 3 0.007  
M06-2X 2 0.018 2 0.005 4 0.006 2 0.050 2 0.003 2 0.003 2 0.012 2 0.024 2 0.024 2 0.022 2 0.015 2 0.024 2 0.004   2 0.027 2 0.006  
PBEPBE 3 0.013 3 0.025 3 0.033 3 0.079 3 0.028 3 0.028 3 0.043 3 0.053 3 0.053 3 0.001 2 0.045 3 0.051 3 0.029   3 0.058 3 0.034  
PBEPBEultrafine   1 0.024     2 0.027 1 0.027 1 0.043 1 0.053     1 0.047 2 0.050 2 0.029   2 0.056 2 0.033  
PBE1PBE 2 0.007 2 0.012 2 0.012 2 0.054 2 0.005 2 0.005 2 0.017 2 0.026 2 0.026 2 0.021 2 0.017 2 0.028 2 0.003   2 0.030 2 0.006  
HSEh1PBE 2 0.007 2 0.001 2 0.013 2 0.056 2 0.007 2 0.007 2 0.019 2 0.028 2 0.028 2 0.019 2 0.019 2 0.029 2 0.005   2 0.032 2 0.008  
TPSSh   1 0.011 1 0.021 1 0.063 2 0.018 1 0.015 2 0.027 1 0.038   2 0.012 1 0.029 1 0.037 2 0.010   1 0.042 1 0.017  
wB97X-D     3 0.016   3 0.008   3 0.018   3 0.023   3 0.014 3 0.018 3 0.003     3 0.005  
B97D3   3 0.027     3 0.028       3 0.041             3 0.024  
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 3 0.011 3 0.005 3 0.015 3 0.066 6 0.014 3 0.013 3 0.031 5 0.028 3 0.031 3 0.013 2 0.022 3 0.033 3 0.004 2 0.005 3 0.041 3 0.007 2 0.008
MP2=FULL 3 0.011 3 0.004 3 0.015 3 0.063 3 0.009 3 0.009 3 0.027 3 0.029 3 0.029 3 0.029 2 0.022 3 0.032 3 0.005 2 0.009 3 0.039 3 0.004 2 0.018
ROMP2 2 0.001 2 0.015 2 0.015 2 0.068 2 0.014 2 0.014 2 0.033 2 0.032 2 0.032 2 0.012 1 0.024 2 0.034 2 0.000   2 0.043    
MP3         3 0.008   2 0.011       1 0.014 1 0.030 1 0.009        
MP3=FULL         2 0.007   2 0.017       1 0.015 1 0.029 1 0.012        
MP4   3 0.013     3 0.021       3 0.041   2 0.032 2 0.041 3 0.006   2 0.051 2 0.014  
MP4=FULL   2 0.012     2 0.017       2 0.038     2 0.040 2 0.003   2 0.048 2 0.006  
B2PLYP 1 0.003 1 0.007 1 0.017 1 0.065 1 0.014 1 0.014 1 0.032 1 0.037 1 0.037 1 0.011 1 0.030 1 0.037 1 0.011   1 0.045 1 0.017  
B2PLYP=FULL 1 0.003 1 0.006 1 0.017 1 0.064 1 0.015 1 0.013 1 0.031 1 0.037 1 0.037 1 0.016 1 0.030 1 0.037 1 0.010   1 0.045 1 0.015  
Configuration interaction CID   3 0.002 3 0.011 3 0.058 3 0.006     3 0.021                  
CISD   3 0.003 3 0.014 3 0.062 3 0.008     3 0.024                  
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   3 0.010 3 0.023 3 0.071 3 0.017 3 0.017 3 0.032 3 0.035 3 0.035 3 0.012 2 0.023 3 0.039 3 0.002   3 0.042 3 0.004  
QCISD(T)         3 0.019           2 0.027 3 0.041 3 0.003   2 0.045 2 0.009  
QCISD(T)=FULL         1 0.016   1 0.032         1 0.041 1 0.000 1 0.004 1 0.045 1 0.003 1 0.012
QCISD(TQ)         1 0.018   1 0.033         1 0.040 1 0.001 1 0.003 1 0.043 1 0.007  
QCISD(TQ)=FULL         1 0.014   1 0.028         1 0.039 1 0.002 1 0.007 1 0.041 1 0.001  
Coupled Cluster CCD   3 0.001 3 0.014 3 0.062 3 0.010 3 0.010 3 0.025 3 0.027 3 0.027 3 0.018 2 0.015 3 0.031 3 0.008   3 0.034 3 0.004  
CCSD         3 0.013           2 0.018 3 0.035 3 0.005 2 0.010 2 0.036 2 0.003 2 0.014
CCSD=FULL         2 0.009           2 0.019 2 0.033 2 0.009 2 0.015 2 0.034 2 0.009 2 0.023
CCSD(T)         3 0.018           2 0.026 3 0.040 3 0.002 2 0.003 3 0.044 3 0.008 2 0.006
CCSD(T)=FULL         3 0.014           2 0.026 3 0.039 3 0.002 1 0.008 3 0.042 2 0.002 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 3 0.080   3 0.080   3 0.062 3 0.057
density functional B3LYP 3 0.101   3 0.102   3 0.091 3 0.081
Moller Plesset perturbation MP2 3 0.117   3 0.117   3 0.103 3 0.096
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.