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Comparison of experiment and theory for rFAs

18 10 23 14 56
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 1 0.048
PM6 1 0.111
composite G2 1 0.015
G3 1 0.007
G3B3 1 0.023
G3MP2 1 0.006
G4 1 0.008
CBS-Q 1 0.012

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 0.012 1 0.017 1 0.003 1 0.037 1 0.013 1 0.013 1 0.004 1 0.007 1 0.007 1 0.037   1 0.007 1 0.014 1 0.021 1 0.023 1 0.009 1 0.019 1 0.023 1 0.019
ROHF   1 0.017 1 0.003 1 0.037 1 0.013 1 0.013 1 0.004 1 0.007 1 0.007     1 0.007 1 0.014 1 0.021 1 0.023 1 0.009 1 0.019 1 0.023  
density functional LSDA 1 0.010 1 0.006 1 0.006 1 0.050 1 0.001 1 0.001 1 0.016 1 0.022 1 0.022 1 0.026   1 0.014 1 0.022 1 0.000   1 0.029 1 0.004    
BLYP 1 0.015 1 0.030 1 0.040 1 0.088 1 0.039 1 0.038 1 0.057 1 0.065 1 0.065 1 0.012   1 0.060 1 0.061 1 0.044          
B1B95 1 0.007   1 0.009 1 0.054 1 0.005 1 0.005 1 0.018 1 0.027 1 0.027 1 0.020   1 0.018 1 0.027 1 0.003   1 0.032 1 0.006    
B3LYP 1 0.002 1 0.008 1 0.019 1 0.065 1 0.017 1 0.017 1 0.033 1 0.041 1 0.041 1 0.009   1 0.034 1 0.040 1 0.019 1 0.018 1 0.048 1 0.023 1 0.019  
B3LYPultrafine   1 0.009     1 0.016 1 0.016 1 0.033 1 0.040       1 0.034 1 0.039 1 0.018   1 0.047 1 0.020    
B3PW91 1 0.000 1 0.006 1 0.017 1 0.061 1 0.011 1 0.011 1 0.025 1 0.035 1 0.035 1 0.015   1 0.025 1 0.034 1 0.010          
mPW1PW91 1 0.004 1 0.001 1 0.012 1 0.056 1 0.007 1 0.007 1 0.020 1 0.029 1 0.029 1 0.019   1 0.019 1 0.029 1 0.005   1 0.033 1 0.008    
M06-2X 1 0.013 1 0.003 1 0.008 1 0.053 1 0.003 1 0.003 1 0.015 1 0.027 1 0.027 1 0.019 1 0.013 1 0.019 1 0.027 1 0.005   1 0.031 1 0.008    
PBEPBE 1 0.014 1 0.025 1 0.033 1 0.079 1 0.028 1 0.028 1 0.045 1 0.054 1 0.054 1 0.001   1 0.047 1 0.052 1 0.030   1 0.060 1 0.035    
PBEPBEultrafine   1 0.024     1 0.027 1 0.027 1 0.043 1 0.053       1 0.047 1 0.050 1 0.030   1 0.059 1 0.035    
PBE1PBE 1 0.005   1 0.012 1 0.056 1 0.006 1 0.006 1 0.020 1 0.029 1 0.029 1 0.019   1 0.019 1 0.029 1 0.005   1 0.033 1 0.008    
HSEh1PBE 1 0.005 1 0.001 1 0.013 1 0.057 1 0.008 1 0.008 1 0.021 1 0.030 1 0.030 1 0.018   1 0.021 1 0.031 1 0.006   1 0.035 1 0.010    
TPSSh   1 0.011 1 0.021 1 0.063 1 0.019 1 0.015 1 0.029 1 0.038   1 0.010   1 0.029 1 0.037 1 0.011   1 0.042 1 0.017    
wB97X-D     1 0.020   1 0.010   1 0.020   1 0.022     1 0.014 1 0.020 1 0.003     1 0.005    
B97D3   1 0.026     1 0.031   1 0.041   1 0.040   1 0.028 1 0.044   1 0.023     1 0.032   1 0.033
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 0.006 1 0.016 1 0.067 1 0.020 1 0.015 1 0.034 1 0.026 1 0.033 1 0.011   1 0.026 1 0.035 1 0.001 1 0.000 1 0.044 1 0.008 1 0.003  
MP2=FULL 1 0.004 1 0.005 1 0.016 1 0.064 1 0.011 1 0.011 1 0.029 1 0.031 1 0.031 1 0.028   1 0.026 1 0.034 1 0.002 1 0.004 1 0.041 1 0.001 1 0.014  
ROMP2 1 0.001   1 0.015 1 0.068 1 0.014 1 0.014 1 0.033 1 0.032 1 0.032 1 0.012   1 0.024 1 0.034 1 0.000   1 0.043      
MP3         1 0.010   1 0.015         1 0.014 1 0.030 1 0.009          
MP3=FULL         1 0.010   1 0.021         1 0.015 1 0.029 1 0.012          
MP4   1 0.012     1 0.022       1 0.043     1 0.035 1 0.043 1 0.007   1 0.054 1 0.017    
MP4=FULL   1 0.011     1 0.018       1 0.041       1 0.042 1 0.004   1 0.051 1 0.008    
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    
B2PLYP=FULLultrafine         1 0.013               1 0.036 1 0.010     1 0.015    
Configuration interaction CID   1 0.001 1 0.012 1 0.060 1 0.007     1 0.023                      
CISD   1 0.004 1 0.016 1 0.064 1 0.010     1 0.026                      
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 0.010 1 0.023 1 0.071 1 0.018 1 0.018 1 0.034 1 0.036 1 0.036 1 0.011   1 0.025 1 0.040 1 0.001   1 0.043 1 0.004    
QCISD(T)         1 0.020             1 0.030 1 0.042 1 0.004   1 0.047 1 0.010    
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   1 0.001 1 0.015 1 0.063 1 0.012 1 0.012 1 0.027 1 0.029 1 0.029 1 0.017   1 0.018 1 0.032 1 0.006   1 0.036 1 0.001    
CCSD         1 0.015             1 0.021 1 0.036 1 0.004 1 0.008 1 0.039 1 0.001 1 0.011  
CCSD=FULL         1 0.011             1 0.022 1 0.035 1 0.007 1 0.012 1 0.037 1 0.006 1 0.020  
CCSD(T)         1 0.019             1 0.028 1 0.041 1 0.003 1 0.001 1 0.046 1 0.009 1 0.003  
CCSD(T)=FULL         1 0.015             1 0.029 1 0.040 1 0.001   1 0.044 1 0.001    
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 0.082   1 0.083   1 0.064 1 0.059     1 0.020
density functional B3LYP 1 0.102   1 0.103   1 0.092 1 0.083     1 0.016
PBEPBE                 1 0.026
Moller Plesset perturbation MP2 1 0.120   1 0.120   1 0.106 1 0.098     1 0.005
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.