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Comparison of experiment and theory for rFF

Species with coordinate rFF
Species Name
F2 Fluorine diatomic
H2F2 Hydrogen fluoride dimer
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 0.035
PM3 3 0.056
PM6 2 0.022
composite G2 3 0.076
G3 3 0.076
G3B3 3 0.010
G3MP2 1 0.067
G4 2 0.038
CBS-Q 3 0.084

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 Sadlej_pVTZ
hartree fock HF 3 0.086 3 0.008 3 0.008 3 0.009 4 0.079 3 0.076 3 0.075 3 0.092 3 0.092 3 0.092 2 0.087 1 0.087 2 0.093 3 0.079 3 0.092 3 0.094 3 0.085 3 0.092 3 0.094     1 0.080
ROHF         1 0.091                                  
density functional LSDA 3 0.037 3 0.052 3 0.052 3 0.056 3 0.022 3 0.022 3 0.015 3 0.018 3 0.018 3 0.037 1 0.031 1 0.031 2 0.021 3 0.018 3 0.029 1 0.029 3 0.024 1 0.029 1 0.030      
SVWN 1 0.043 3 0.052 1 0.031 1 0.044 1 0.024 1 0.024 2 0.015 1 0.016 1 0.016 1 0.039 1 0.031 1 0.031 3 0.022 1 0.018 1 0.028 1 0.029 1 0.024 1 0.029 1 0.030      
BLYP 3 0.031 3 0.081 3 0.081 3 0.095 5 0.020 3 0.024 3 0.032 3 0.031 3 0.031 3 0.008 1 0.020 1 0.020 2 0.029 3 0.030 3 0.019 1 0.021 2 0.027 1 0.021 1 0.020      
B1B95 3 0.038 3 0.047 3 0.047 3 0.051 3 0.026 3 0.023 3 0.019 3 0.027 3 0.027 3 0.039 1 0.037 1 0.037 2 0.028 3 0.021 3 0.037 2 0.040 3 0.031 2 0.038 2 0.040      
B3LYP 3 0.033 3 0.054 3 0.054 3 0.062 3 0.010 3 0.010 3 0.006 3 0.014 2 0.016 3 0.026 2 0.017 1 0.017 2 0.017 3 0.009 3 0.020 3 0.021 3 0.015 3 0.020 3 0.021     1 0.014
B3LYPultrafine 1 0.038 1 0.039 1 0.039 1 0.055 3 0.010 1 0.009 2 0.001 1 0.005 1 0.005 1 0.024 1 0.018 1 0.018 2 0.009 1 0.002 1 0.014 1 0.015 1 0.009 2 0.032 1 0.016      
B3PW91 2 0.032 3 0.050 3 0.050 3 0.055 3 0.020 3 0.020 3 0.016 3 0.024 2 0.027 3 0.035 1 0.029 1 0.029 2 0.020 3 0.018 3 0.031 1 0.027 2 0.020 1 0.027 1 0.028      
mPW1PW91 2 0.035 3 0.044 2 0.050 3 0.047 3 0.027 3 0.027 3 0.023 3 0.032 3 0.032 3 0.043 1 0.037 1 0.037 2 0.028 3 0.025 3 0.039 1 0.035 2 0.027 1 0.034 1 0.035      
M06-2X 1 0.063 1 0.016 3 0.035 1 0.024 2 0.042 1 0.038 1 0.034 1 0.041 1 0.041 1 0.053 1 0.050 1 0.050 2 0.043 1 0.035 1 0.046 1 0.048 1 0.041 1 0.047 1 0.049      
PBEPBE 2 0.032 3 0.072 2 0.080 2 0.088 3 0.007 3 0.007 3 0.015 3 0.013 3 0.013 3 0.008 2 0.000 1 0.000 2 0.010 3 0.014 3 0.003 2 0.004 1 0.009 2 0.002 2 0.005     1 0.003
PBEPBEultrafine 1 0.024 1 0.054 1 0.054 1 0.072 2 0.005 1 0.005 1 0.015 1 0.015 1 0.015 1 0.009 1 0.000 1 0.000 2 0.010 1 0.015 1 0.001 1 0.001 1 0.008 1 0.002 1 0.001      
PBE1PBE 1 0.051 1 0.027 1 0.027 1 0.042 2 0.029 1 0.027 1 0.021 1 0.026 1 0.026 1 0.042 1 0.038 1 0.038 2 0.029 1 0.020 1 0.035 1 0.036 1 0.028 1 0.036 1 0.037      
HSEh1PBE 1 0.050 3 0.045 1 0.029 1 0.044 3 0.026 1 0.024 2 0.024 1 0.023 1 0.023 1 0.040 1 0.036 1 0.036 2 0.027 1 0.017 3 0.038 1 0.034 1 0.026 1 0.033 1 0.034      
TPSSh   1 0.043 1 0.043 1 0.059 2 0.011 1 0.004 2 0.009 1 0.000   2 0.025     1 0.005 1 0.004 2 0.022   1 0.004 1 0.012        
wB97X-D     2 0.050   2 0.030   2 0.028   2 0.037       2 0.038 2 0.028 2 0.042     2 0.041        
B97D3   2 0.068     2 0.007       2 0.011                 2 0.016        
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 Sadlej_pVTZ
Moller Plesset perturbation MP2 2 0.057 3 0.161 3 0.161 2 0.091 5 0.043 3 0.052 3 0.055 5 0.035 3 0.043 2 0.033 1 0.015 1 0.015 2 0.039 3 0.068 3 0.021 3 0.019 3 0.044 3 0.020 3 0.018 2 0.012 2 0.015 2 0.006
MP2=FULL 2 0.057 3 0.161 2 0.194 1 0.092 3 0.051 3 0.051 3 0.055 3 0.042 2 0.052 2 0.029 1 0.016 1 0.016 2 0.001 3 0.068 3 0.020 3 0.019 3 0.044 3 0.014 2 0.019 2 0.012 2 0.016 1 0.006
MP3 1 0.041 1 0.055 1 0.055 1 0.086 3 0.002 1 0.003 2 0.008 1 0.013 1 0.013 1 0.025 1 0.029 1 0.029 2 0.014 1 0.005 1 0.026 1 0.029 1 0.002 1 0.025 1 0.029      
MP3=FULL         2 0.009   2 0.007           1 0.015 1 0.005 1 0.028              
MP4 1 0.028 2 0.115 1 0.077 1 0.123 3 0.035 1 0.026 1 0.041 2 0.027 2 0.032 1 0.000 1 0.007 1 0.007 2 0.022 1 0.039 3 0.011 1 0.005 1 0.037 1 0.010 1 0.006      
MP4=FULL 1 0.028 1 0.077 1 0.077 1 0.123 1 0.026 1 0.026 1 0.041 1 0.027 1 0.027 1 0.001 1 0.005 1 0.005 1 0.021 1 0.039 1 0.003 1 0.003 1 0.037 1 0.006 1 0.003      
B2PLYP 1 0.050 1 0.043 1 0.043 1 0.071 2 0.015 1 0.001 1 0.010 1 0.000 1 0.000 1 0.020 1 0.013 1 0.013 1 0.003 1 0.005 2 0.011 1 0.012 1 0.002 1 0.011 1 0.012      
B2PLYP=FULL 1 0.050 1 0.042 1 0.043 1 0.071 1 0.016 1 0.001 1 0.010 1 0.000 1 0.000 1 0.020     1 0.003 1 0.005 1 0.012   1 0.002 1 0.011        
B2PLYP=FULLultrafine 1 0.050 1 0.044 1 0.044 1 0.071 1 0.002 1 0.002 1 0.009 1 0.001 1 0.001 1 0.020     1 0.003 1 0.005 1 0.012   1 0.002 1 0.012        
Configuration interaction CID 1 0.026 2 0.067 2 0.067 2 0.080 3 0.015 1 0.012 1 0.007 3 0.040 1 0.032 1 0.043 1 0.049 1 0.049 1 0.031 1 0.013 1 0.045 1 0.050 1 0.019 1 0.045 1 0.051      
CISD 1 0.024 2 0.073 2 0.073 2 0.090 3 0.009   1 0.001 2 0.037 1 0.025 1 0.039 1 0.045 1 0.045 1 0.026 1 0.006 1 0.041 1 0.046 1 0.013 1 0.041 1 0.047      
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 Sadlej_pVTZ
Quadratic configuration interaction QCISD 1 0.024 3 0.085 2 0.091 2 0.117 3 0.012 2 0.011 3 0.019 3 0.013 3 0.013 2 0.021 1 0.018 1 0.018 2 0.000 3 0.017 3 0.022 1 0.020 1 0.015 1 0.015 1 0.020      
QCISD(T) 1 0.024 1 0.085 1 0.085 1 0.133 3 0.030 1 0.031 1 0.043 2 0.029 1 0.030 1 0.002 1 0.003 1 0.003 2 0.021 2 0.037 2 0.007 1 0.001 2 0.029 2 0.006 1 0.001      
QCISD(T)=FULL         1 0.030   1 0.042             1 0.045 1 0.002 1 0.000 1 0.037 1 0.002 1 0.001      
QCISD(TQ)   1 0.086 1 0.086 1 0.139 1 0.036 1 0.036 1 0.048 1 0.034 1 0.034 1 0.006 1 0.006 1 0.006 1 0.024 1 0.051 1 0.006 1 0.004 1 0.044 1 0.009 1 0.004      
QCISD(TQ)=FULL         1 0.036   1 0.048             1 0.051 1 0.004 1 0.002 1 0.043 1 0.005 1 0.001      
Coupled Cluster CCD 1 0.026 2 0.081 2 0.081 2 0.100 3 0.004 2 0.004 3 0.009 3 0.021 2 0.025 2 0.030 1 0.029 1 0.029 2 0.012 3 0.010 3 0.032 1 0.030 3 0.011 3 0.031 1 0.030      
CCSD 1 0.024 1 0.071 1 0.071 1 0.111 3 0.012 1 0.014 1 0.022 2 0.003 1 0.003 1 0.017 1 0.020 1 0.020 2 0.002 1 0.020 1 0.017 1 0.021 1 0.014 1 0.016 1 0.022      
CCSD=FULL 1 0.024 1 0.071 1 0.071 1 0.111 1 0.013 1 0.013 1 0.022 1 0.002 1 0.002 1 0.017 1 0.022 1 0.022 2 0.003 1 0.020 1 0.020 1 0.023 1 0.013 1 0.020 1 0.025      
CCSD(T) 1 0.024 1 0.085 1 0.085 1 0.135 3 0.030 2 0.031 1 0.043 2 0.030 1 0.030 1 0.002 2 0.003 1 0.003 2 0.021 3 0.040 3 0.007 2 0.010 3 0.033 3 0.007 2 0.010 2 0.046 2 0.003  
CCSD(T)=FULL 1 0.024 1 0.085 1 0.085 1 0.135 3 0.030 1 0.031 1 0.043 1 0.030 1 0.030 1 0.002 1 0.002 1 0.002 2 0.020 2 0.046 2 0.002 2 0.011 2 0.039 2 0.002 2 0.011 2 0.045 2 0.002  
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 Sadlej_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
hartree fock HF 3 0.034 3 0.077 3 0.034 3 0.078 3 0.025 3 0.025
density functional LSDA 1 0.035 1 0.014 1 0.036 1 0.014 1 0.037 1 0.037
SVWN 1 0.035 1 0.014 1 0.036 1 0.014 1 0.037 1 0.037
BLYP 1 0.071 1 0.028 1 0.073 1 0.027 1 0.080 1 0.081
B1B95 2 0.024 1 0.022 1 0.022 1 0.027 1 0.033 1 0.033
B3LYP 3 0.040 3 0.008 3 0.041 3 0.009 3 0.049 3 0.049
B3LYPultrafine 1 0.039 1 0.005 1 0.040 1 0.006 1 0.048 1 0.048
B3PW91 1 0.029 1 0.017 1 0.030 1 0.018 1 0.040 1 0.040
mPW1PW91 1 0.022 1 0.025 1 0.023 1 0.025 1 0.033 1 0.033
M06-2X 1 0.002 1 0.043 1 0.000 1 0.043 1 0.015 1 0.015
PBEPBE 1 0.055 1 0.008 1 0.057 1 0.008 1 0.067 1 0.067
PBEPBEultrafine 1 0.055 1 0.008 1 0.056 1 0.007 1 0.066 1 0.066
PBE1PBE 1 0.020 1 0.026 1 0.021 1 0.027 1 0.033 1 0.033
HSEh1PBE 1 0.023 1 0.024 1 0.024 1 0.024 1 0.035 1 0.035
Moller Plesset perturbation MP2 2 0.084 3 0.043 2 0.084 3 0.043 2 0.095 2 0.095
MP2=FULL 1 0.084 1 0.014 1 0.084 1 0.013 1 0.096 1 0.095
MP3 1 0.080 1 0.007 1 0.073 1 0.005 1 0.085 1 0.085
MP4 1 0.114 1 0.028 1 0.112 1 0.029 1 0.125 1 0.126
MP4=FULL 1 0.114 1 0.028 1 0.112 1 0.029 1 0.125 1 0.126
B2PLYP 1 0.056 1 0.002 1 0.058 1 0.002 1 0.068 1 0.068
Configuration interaction CID 1 0.067 1 0.010 1 0.060 1 0.013 1 0.073 1 0.072
CISD 1 0.079 1 0.005 1 0.071 1 0.008 1 0.084 1 0.084
Quadratic configuration interaction QCISD 1 0.103 1 0.016 1 0.099 1 0.014 1 0.112 1 0.112
QCISD(T) 1 0.120 1 0.031 1 0.117 1 0.030 1 0.133 1 0.132
QCISD(TQ) 1 0.129 1 0.038 1 0.125 1 0.036 1 0.144 1 0.143
Coupled Cluster CCD 1 0.085 1 0.007 1 0.079 1 0.005 1 0.093 1 0.093
CCSD 1 0.103 1 0.017 1 0.099 1 0.014 1 0.113 1 0.112
CCSD=FULL 1 0.103 1 0.017 1 0.099 1 0.014 1 0.113 1 0.112
CCSD(T) 1 0.123 1 0.032 1 0.120 1 0.031 1 0.136 1 0.136
CCSD(T)=FULL 1 0.123 1 0.032 1 0.120 1 0.031 1 0.136 1 0.136
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.