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Comparison of experiment and theory for rHF

Species with coordinate rHF
Species Name
HF Hydrogen 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 0.125
PM3 3 0.018
PM6 2 0.043
composite G2 3 0.007
G3 3 0.007
G3B3 3 0.076
G3MP2 1 0.006
G4 2 0.003
CBS-Q 3 0.016

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ cc-pCVQZ
hartree fock HF 3 0.033 3 0.024 3 0.024 3 0.005 4 0.008 3 0.021 3 0.020 3 0.027 3 0.027 3 0.026 2 0.020 1 0.020 2 0.025 3 0.020 3 0.025 3 0.026 3 0.023 3 0.024 3 0.025 2 0.015 2 0.019 2 0.020
ROHF         1 0.009                                  
density functional LSDA 3 0.076 3 0.062 3 0.062 3 0.044 3 0.025 3 0.015 3 0.019 3 0.017 3 0.011 3 0.010 1 0.014 1 0.014 1 0.016 3 0.019 3 0.013 1 0.013 3 0.018 1 0.016 1 0.014      
SVWN 1 0.081 2 0.064 1 0.058 1 0.039 1 0.022 1 0.015 2 0.019 1 0.016 1 0.011 1 0.010 1 0.014 1 0.014 3 0.015 1 0.017 1 0.014 1 0.013 1 0.018 1 0.016 1 0.014      
BLYP 3 0.089 3 0.069 3 0.069 3 0.049 5 0.026 3 0.019 3 0.021 3 0.019 3 0.013 3 0.013 1 0.016 1 0.016 1 0.019 3 0.022 3 0.015 1 0.015 2 0.020 1 0.018 1 0.016      
B1B95 3 0.067 3 0.049 3 0.049 3 0.030 3 0.013 3 0.004 3 0.006 3 0.003 3 0.005 3 0.004 1 0.000 1 0.000 1 0.003 3 0.005 3 0.003 2 0.004 3 0.003 3 0.003 2 0.004      
B3LYP 3 0.072 3 0.054 3 0.054 3 0.035 3 0.018 3 0.007 3 0.010 3 0.006 2 0.004 3 0.002 2 0.005 1 0.006 2 0.006 3 0.010 3 0.005 3 0.004 3 0.008 3 0.006 3 0.004 2 0.010 2 0.006  
B3LYPultrafine 1 0.079 1 0.052 1 0.052 1 0.033 3 0.018 1 0.009 1 0.011 1 0.008 1 0.003 1 0.003 1 0.005 1 0.006 1 0.008 1 0.010 1 0.006 1 0.005 1 0.009 2 0.005 1 0.006      
B3PW91 2 0.065 3 0.049 3 0.049 3 0.031 3 0.014 3 0.005 3 0.007 3 0.005 2 0.006 3 0.003 1 0.003 1 0.003 1 0.005 3 0.007 3 0.004 1 0.002 2 0.007 2 0.004 1 0.003      
mPW1PW91 2 0.062 3 0.047 2 0.048 3 0.028 3 0.012 3 0.004 3 0.005 3 0.005 3 0.007 3 0.005 1 0.000 1 0.000 1 0.003 3 0.004 3 0.005 1 0.000 2 0.004 1 0.002 1 0.001      
M06-2X 1 0.066 1 0.046 3 0.030 1 0.027 2 0.013 1 0.004 1 0.006 1 0.004 1 0.001 2 0.001 1 0.001 1 0.001 1 0.004 1 0.006 2 0.002 1 0.001 1 0.004 2 0.003 1 0.002      
PBEPBE 2 0.079 3 0.064 2 0.065 2 0.046 3 0.026 3 0.015 3 0.017 3 0.015 3 0.009 3 0.009 2 0.013 1 0.013 1 0.016 3 0.018 3 0.012 2 0.011 1 0.017 2 0.015 2 0.011      
PBEPBEultrafine 1 0.089 1 0.062 1 0.062 1 0.042 2 0.024 1 0.016 1 0.019 1 0.016 1 0.011 1 0.010 1 0.013 1 0.013 1 0.016 1 0.018 1 0.013 1 0.013 1 0.017 1 0.015 1 0.014      
PBE1PBE 1 0.070 1 0.046 1 0.046 1 0.027 2 0.013 1 0.004 1 0.006 1 0.003 1 0.001 1 0.001 1 0.001 1 0.001 1 0.004 1 0.006 1 0.001 1 0.001 1 0.005 1 0.003 1 0.001      
HSEh1PBE 1 0.071 3 0.048 1 0.046 1 0.028 3 0.013 1 0.004 2 0.005 1 0.003 1 0.000 1 0.001 1 0.001 1 0.002 1 0.004 1 0.006 3 0.004 1 0.001 1 0.005 1 0.003 1 0.002      
TPSSh   1 0.053 1 0.053 1 0.034 2 0.018 1 0.011 2 0.021 1 0.010   2 0.022     1 0.010 1 0.013 2 0.023   1 0.012 1 0.009        
wB97X-D     2 0.025   2 0.017   2 0.023   2 0.027       2 0.025 2 0.023 2 0.026     2 0.026        
B97D3   2 0.031     2 0.017       2 0.024                 2 0.023        
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ cc-pCVQZ
Moller Plesset perturbation MP2 2 0.046 3 0.043 3 0.043 3 0.031 6 0.017 3 0.006 3 0.009 5 0.020 3 0.012 3 0.008 2 0.001 1 0.000 2 0.009 3 0.006 4 0.007 3 0.009 3 0.008 4 0.007 3 0.009 2 0.003 2 0.001 2 0.000
MP2=FULL 2 0.046 3 0.043 2 0.043 2 0.031 4 0.016 3 0.006 3 0.009 3 0.009 2 0.015 3 0.009 1 0.001 1 0.001 1 0.005 3 0.005 4 0.008 3 0.010 3 0.008 3 0.003 3 0.009 2 0.003 2 0.001 2 0.000
MP3 1 0.069 1 0.041 1 0.041 1 0.027 3 0.015 1 0.002 2 0.024 1 0.003 1 0.008 1 0.006 1 0.005 1 0.005 1 0.000 1 0.000 1 0.004 1 0.005 1 0.003 1 0.001 1 0.004      
MP3=FULL         2 0.016   2 0.024           1 0.000 1 0.000 1 0.005              
MP4 1 0.074 3 0.045 1 0.045 1 0.031 3 0.018 1 0.004 1 0.009 2 0.001 2 0.014 1 0.003 1 0.002 1 0.001 1 0.005 1 0.003 3 0.007 1 0.001 1 0.008 1 0.006 1 0.002      
MP4=FULL 1 0.074 1 0.045 1 0.045 1 0.031 1 0.018 1 0.004 1 0.009 1 0.001 1 0.004 1 0.004 1 0.001 1 0.000 1 0.005 1 0.002 1 0.000 1 0.000 1 0.008 1 0.004 1 0.001      
B2PLYP 1 0.068 1 0.047 1 0.047 1 0.030 2 0.015 1 0.006 1 0.009 1 0.004 1 0.000 2 0.001 1 0.003 1 0.003 1 0.006 1 0.006 2 0.025 1 0.002 1 0.007 2 0.005 1 0.003      
B2PLYP=FULL 1 0.068 1 0.038 1 0.047 1 0.030 1 0.013 1 0.006 1 0.008 1 0.003 1 0.001 1 0.001     1 0.006 1 0.006 1 0.003   1 0.007 1 0.005        
B2PLYP=FULLultrafine 1 0.068 1 0.047 1 0.047 1 0.030 1 0.015 1 0.006 1 0.009 1 0.003 1 0.001 1 0.001     1 0.006 1 0.006 1 0.003   1 0.007 1 0.005        
Configuration interaction CID 1 0.077 2 0.041 2 0.041 2 0.028 3 0.014 1 0.001 1 0.004 3 0.012 1 0.009 1 0.007 1 0.006 1 0.007 1 0.001 1 0.001 2 0.005 1 0.007 1 0.001 1 0.003 1 0.006      
CISD 1 0.078 3 0.043 2 0.043 2 0.030 3 0.015   1 0.005 2 0.013 1 0.008 1 0.007 1 0.005 1 0.006 1 0.000 1 0.000 2 0.004 1 0.006 1 0.002 1 0.002 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) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ cc-pCVQZ
Quadratic configuration interaction QCISD 1 0.078 3 0.045 3 0.041 2 0.032 4 0.017 3 0.005 3 0.007 3 0.009 3 0.012 3 0.008 1 0.001 1 0.002 1 0.003 3 0.005 4 0.007 1 0.002 1 0.006 2 0.002 1 0.001      
QCISD(T) 1 0.078 1 0.047 1 0.047 1 0.032 3 0.018 2 0.004 2 0.009 2 0.001 1 0.004 1 0.003 1 0.000 1 0.000 1 0.005 3 0.005 3 0.007 1 0.001 2 0.006 2 0.008 1 0.001      
QCISD(T)=FULL         1 0.018   1 0.008             1 0.003 1 0.001 1 0.002 1 0.007 1 0.002 1 0.000      
QCISD(TQ)   1 0.047 1 0.047 1 0.032 1 0.019 1 0.004 1 0.008 1 0.001 1 0.004 1 0.003 1 0.000 1 0.001 1 0.004 1 0.003 1 0.000 1 0.001 1 0.007 1 0.004 1 0.000      
QCISD(TQ)=FULL         1 0.019   1 0.008             1 0.003 1 0.001 1 0.002 1 0.007 1 0.002 1 0.000      
Coupled Cluster CCD 1 0.077 3 0.043 2 0.043 2 0.029 4 0.016 3 0.006 3 0.007 3 0.010 2 0.016 2 0.011 1 0.003 1 0.004 1 0.002 3 0.006 3 0.010 1 0.004 2 0.007 2 0.010 1 0.003      
CCSD 1 0.078 1 0.045 1 0.045 1 0.031 3 0.017 2 0.003 2 0.007 2 0.000 1 0.005 2 0.004 1 0.002 1 0.003 1 0.003 2 0.002 3 0.002 1 0.003 1 0.005 2 0.001 1 0.002      
CCSD=FULL 1 0.078 1 0.045 1 0.045 1 0.031 2 0.017 1 0.003 1 0.007 1 0.000 1 0.005 2 0.005 1 0.003 1 0.004 1 0.003 1 0.002 2 0.003 1 0.004 1 0.005 2 0.000 1 0.003      
CCSD(T) 1 0.078 1 0.047 1 0.047 1 0.032 2 0.018 2 0.004 2 0.008 2 0.001 1 0.004 1 0.003 2 0.000 1 0.001 1 0.004 3 0.005 3 0.007 3 0.008 3 0.006 3 0.007 3 0.008 2 0.003 2 0.000 2 0.000
CCSD(T)=FULL 1 0.078 1 0.047 1 0.047 1 0.032 3 0.018 1 0.004 1 0.008 1 0.001 1 0.005 1 0.003 1 0.001 1 0.002 1 0.004 2 0.003 2 0.001 3 0.009 2 0.007 2 0.002 3 0.009 2 0.002 2 0.000 2 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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ cc-pCVQZ

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 0.006 3 0.015 3 0.007 3 0.018 3 0.005 3 0.005
density functional LSDA 1 0.044 1 0.027 1 0.040 1 0.023 1 0.040 1 0.040
SVWN 1 0.044 1 0.027 1 0.040 1 0.023 1 0.040 1 0.040
BLYP 1 0.045 1 0.028 1 0.040 1 0.024 1 0.045 1 0.045
B1B95 2 0.028 1 0.012 1 0.021 1 0.007 1 0.026 1 0.026
B3LYP 3 0.032 3 0.015 3 0.027 3 0.012 3 0.032 3 0.032
B3LYPultrafine 1 0.033 1 0.018 1 0.028 1 0.014 1 0.032 1 0.032
B3PW91 1 0.029 1 0.014 1 0.025 1 0.010 1 0.029 1 0.029
mPW1PW91 1 0.026 1 0.012 1 0.022 1 0.008 1 0.026 1 0.026
M06-2X 1 0.024 1 0.009 1 0.019 1 0.006 1 0.027 1 0.027
PBEPBE 1 0.041 1 0.024 1 0.035 1 0.020 1 0.041 1 0.041
PBEPBEultrafine 1 0.041 1 0.024 1 0.035 1 0.020 1 0.041 1 0.041
PBE1PBE 1 0.027 1 0.012 1 0.022 1 0.008 1 0.027 1 0.027
HSEh1PBE 1 0.028 1 0.013 1 0.023 1 0.008 1 0.027 1 0.027
Moller Plesset perturbation MP2 3 0.029 3 0.016 3 0.025 3 0.013 3 0.029 3 0.029
MP2=FULL 1 0.034 1 0.019 1 0.029 1 0.015 1 0.033 1 0.033
MP3 1 0.031 1 0.017 1 0.025 1 0.012 1 0.029 1 0.029
MP4 1 0.034 1 0.019 1 0.029 1 0.015 1 0.033 1 0.033
MP4=FULL 1 0.034 1 0.019 1 0.029 1 0.015 1 0.033 1 0.033
B2PLYP 1 0.031 1 0.017 1 0.026 1 0.013 1 0.030 1 0.030
Configuration interaction CID 1 0.031 1 0.015 1 0.025 1 0.011 1 0.029 1 0.028
CISD 1 0.032 1 0.016 1 0.026 1 0.011 1 0.030 1 0.030
Quadratic configuration interaction QCISD 1 0.034 1 0.019 1 0.029 1 0.015 1 0.033 1 0.033
QCISD(T) 1 0.034 1 0.019 1 0.029 1 0.015 1 0.033 1 0.033
QCISD(TQ) 1 0.034 1 0.019 1 0.029 1 0.015 1 0.033 1 0.033
Coupled Cluster CCD 1 0.033 1 0.018 1 0.027 1 0.013 1 0.031 1 0.031
CCSD 1 0.034 1 0.019 1 0.028 1 0.014 1 0.032 1 0.032
CCSD=FULL 1 0.034 1 0.019 1 0.028 1 0.014 1 0.032 1 0.032
CCSD(T) 1 0.034 1 0.019 1 0.029 1 0.015 1 0.033 1 0.033
CCSD(T)=FULL 1 0.034 1 0.019 1 0.029 1 0.015 1 0.033 1 0.033
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.