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Comparison of experiment and theory for rFBr

18 10 23 14 56
Species with coordinate rFBr
Species Name
BrF3 Bromine trifluoride
BrF5 bromine pentafluoride
BrF Bromine 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 AM1 3 0.080
PM3 3 0.054
PM6 5 0.042
composite G2 1 0.022
G3 1 0.019
G3B3 5 0.071
G3MP2 1 0.019
G4 5 0.020
CBS-Q 1 0.014

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-pVDZ daug-cc-pVTZ
hartree fock HF 1 0.012 5 0.017 5 0.024 5 0.059 5 0.024 5 0.024 3 0.022 5 0.016 5 0.016 5 0.057 5 0.045 5 0.032 5 0.015 5 0.048 1 0.046 5 0.021 3 0.046 1 0.046 1 0.017 5 0.048
density functional LSDA 5 0.164 5 0.086 5 0.035 5 0.126 5 0.029 5 0.029 5 0.036 5 0.044 5 0.044 5 0.021     5 0.042 5 0.015   5 0.037        
BLYP 1 0.101 5 0.147 5 0.081 5 0.185 5 0.056 5 0.079 5 0.091 5 0.099 5 0.099 5 0.037 1 0.053 1 0.071 3 0.086 5 0.064   5 0.089 1 0.050   1 0.069 1 0.049
B1B95 3 0.129 1 0.065 5 0.032 5 0.118 5 0.022 5 0.024 5 0.029 5 0.039 5 0.039 5 0.020 1 0.002 1 0.014 5 0.038 5 0.009   5 0.028 5 0.009   1 0.016 1 0.006
B3LYP 3 0.141 5 0.091 5 0.047 5 0.135 5 0.041 5 0.041 5 0.049 5 0.057 5 0.057 5 0.011 1 0.020 5 0.044 5 0.054 5 0.023 1 0.013 5 0.049 5 0.025 1 0.013 1 0.037 1 0.016
B3LYPultrafine   1 0.080     1 0.028 1 0.028 1 0.035 1 0.050   1 0.007 1 0.020 1 0.036 1 0.046 3 0.019   1 0.038 5 0.025   1 0.037 1 0.016
B3PW91 1 0.070 5 0.082 5 0.039 5 0.126 5 0.032 5 0.032 5 0.037 5 0.046 5 0.046 5 0.014 1 0.007 1 0.023 5 0.045 5 0.013   5 0.037 1 0.004   1 0.025 1 0.003
mPW1PW91 3 0.043 5 0.071 5 0.033 5 0.116 5 0.024 5 0.024 5 0.029 5 0.038 5 0.038 5 0.020 1 0.001 1 0.016 5 0.037 5 0.009   5 0.030 1 0.003   1 0.018 1 0.003
M06-2X 1 0.042 1 0.052 5 0.027 1 0.072 5 0.017 1 0.002 1 0.006 1 0.022 1 0.022 1 0.028 5 0.011 1 0.010 1 0.020 1 0.008   1 0.010 1 0.008   1 0.010 1 0.008
PBEPBE 1 0.092 5 0.126 5 0.064 5 0.166 5 0.060 5 0.060 5 0.070 5 0.078 5 0.078 5 0.022 3 0.042 1 0.050 5 0.074 5 0.043   5 0.069 3 0.040   1 0.049 1 0.029
PBEPBEultrafine   1 0.098     3 0.053 1 0.039 1 0.047 1 0.063   1 0.003 1 0.033 1 0.050 1 0.057 1 0.027   1 0.050 1 0.029   1 0.049 1 0.029
PBE1PBE 1 0.062 1 0.025 1 0.025 1 0.088 5 0.024 1 0.010 1 0.014 1 0.029 1 0.029 1 0.024 1 0.000 1 0.015 1 0.028 1 0.005   1 0.018 1 0.004   1 0.018 1 0.004
HSEh1PBE 1 0.063 5 0.065 1 0.028 1 0.091 5 0.027 1 0.013 5 0.032 1 0.033 1 0.033 1 0.022 1 0.003 1 0.018 1 0.031 5 0.011   1 0.021 1 0.001   1 0.021 1 0.001
TPSSh 1 0.078 1 0.079 1 0.038 1 0.103 5 0.040 1 0.024 5 0.045 1 0.045 1 0.045 5 0.013 1 0.015 1 0.031 1 0.042 5 0.022 1 0.007 1 0.033 1 0.011 1 0.008 1 0.032 1 0.010
wB97X-D 1 0.063 1 0.061 5 0.038 1 0.087 5 0.027 1 0.011 5 0.031 1 0.031 5 0.038 1 0.024 1 0.001 5 0.025 5 0.033 5 0.011 1 0.006 1 0.019 5 0.011 1 0.006 1 0.019 1 0.004
B97D3 1 0.095 5 0.071 1 0.050 1 0.124 5 0.048 1 0.039 5 0.049 1 0.061 5 0.055 1 0.001 5 0.037 5 0.068 1 0.056 5 0.035 1 0.023 1 0.049 5 0.042 1 0.024 1 0.048 5 0.042
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-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1 0.052 5 0.075 5 0.040 5 0.142 5 0.035 5 0.033 5 0.042 5 0.042 5 0.044 5 0.017 1 0.009 5 0.031 5 0.046 5 0.010 1 0.005 5 0.038 5 0.009 1 0.008 1 0.033 1 0.002
MP2=FULL 1 0.052 5 0.075 5 0.040 5 0.141 5 0.032 5 0.029 5 0.038 5 0.044 5 0.044 3 0.025 1 0.006 1 0.030 5 0.045 5 0.010 1 0.007 3 0.032 1 0.008 1 0.011 1 0.031 1 0.012
MP3         5 0.024   5 0.027       1 0.001 1 0.019 1 0.041 1 0.009         1 0.023 1 0.013
MP3=FULL   1 0.076 1 0.043 1 0.105 5 0.024 1 0.021 5 0.028 1 0.037 1 0.037 1 0.028 1 0.004 1 0.020 1 0.041 1 0.011   1 0.022 1 0.018   1 0.021 1 0.022
MP4   5 0.094     5 0.041       1 0.058   1 0.023 1 0.045 1 0.057 3 0.010   1 0.046 1 0.012   1 0.045 1 0.011
MP4=FULL   1 0.092     1 0.035       1 0.057   1 0.020   1 0.056 1 0.008   1 0.043 1 0.005   1 0.042 1 0.000
B2PLYP 1 0.062 1 0.076 1 0.040 1 0.108 5 0.037 1 0.027 1 0.035 1 0.047 1 0.047 1 0.010 1 0.016 1 0.033 1 0.045 5 0.016   1 0.036 1 0.010   1 0.036 1 0.010
B2PLYP=FULL 1 0.062 1 0.078 1 0.040 1 0.108 1 0.026 1 0.026 1 0.034 1 0.047 1 0.047 1 0.013 1 0.015 1 0.034 1 0.045 1 0.008   1 0.036 1 0.008   1 0.035 1 0.006
B2PLYP=FULLultrafine 1 0.062 1 0.076 1 0.040 1 0.108 5 0.035 1 0.026 1 0.034 1 0.047 1 0.047 1 0.013 1 0.015 1 0.034 5 0.051 5 0.014   1 0.036 5 0.014   1 0.035 1 0.006
Configuration interaction CID   5 0.050 5 0.028 5 0.099 5 0.012     3 0.017 3 0.017   1 0.012   1 0.030 1 0.022         1 0.013 1 0.025
CISD   5 0.053 5 0.029 5 0.103 5 0.013     3 0.019 3 0.019   1 0.010   1 0.034 1 0.020         1 0.015 1 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   5 0.078 5 0.043 5 0.138 5 0.030 5 0.029 5 0.036 3 0.041 3 0.041 3 0.019 1 0.006 1 0.030 3 0.047 1 0.003   1 0.033 1 0.004   1 0.032 1 0.005
QCISD(T)         5 0.039     1 0.058     1 0.018 1 0.041 1 0.059 1 0.007   1 0.041 1 0.007   1 0.040 1 0.005
QCISD(T)=FULL         1 0.035   1 0.041       1 0.015   1 0.058 1 0.005 1 0.001 1 0.039 1 0.001 1 0.005 1 0.038 1 0.005
Coupled Cluster CCD   5 0.070 5 0.039 5 0.128 5 0.027 5 0.024 5 0.028 3 0.033 3 0.033 3 0.024 1 0.000 1 0.022 3 0.041 1 0.008   1 0.025 1 0.010   1 0.024 1 0.011
CCSD         5 0.028 1 0.029 1 0.034 1 0.045 1 0.045 1 0.014 1 0.004 1 0.027 1 0.048 1 0.004 1 0.012 1 0.030 1 0.006 1 0.015 1 0.029 1 0.007
CCSD=FULL         1 0.026         1 0.025 1 0.001 1 0.027 1 0.047 1 0.007 1 0.014 1 0.028 1 0.013 1 0.018 1 0.027 1 0.018
CCSD(T)         5 0.037 1 0.038 1 0.044 1 0.057 1 0.057 1 0.006 1 0.017 1 0.040 1 0.059 1 0.007 1 0.000 1 0.040 1 0.006 1 0.002 1 0.040 1 0.004
CCSD(T)=FULL         1 0.035           1 0.014 1 0.040 1 0.058 1 0.004 1 0.002 1 0.038 1 0.002 1 0.006 1 0.037 1 0.006
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-pVDZ 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 5 0.092   5 0.089   5 0.081 5 0.079 1 0.041   5 0.052
ROHF             1 0.041    
density functional LSDA             1 0.002    
BLYP             1 0.049   1 0.049
B1B95 5 0.145           1 0.005   1 0.006
B3LYP 5 0.163   5 0.160   5 0.156 5 0.152 1 0.017   5 0.024
B3LYPultrafine             1 0.017   1 0.016
B3PW91             1 0.004   1 0.002
mPW1PW91             1 0.002   1 0.004
M06-2X             1 0.006   1 0.010
PBEPBE             1 0.029   5 0.039
PBEPBEultrafine             1 0.029   1 0.028
PBE1PBE             1 0.004   1 0.005
HSEh1PBE             1 0.000   1 0.002
TPSSh             1 0.011   1 0.010
wB97X-D 1 0.109   1 0.107   1 0.112 1 0.102 1 0.002   1 0.004
B97D3             1 0.027   1 0.026
Moller Plesset perturbation MP2 5 0.182   5 0.175   5 0.171 5 0.166 1 0.000   5 0.009
MP2=FULL             1 0.002   1 0.001
ROMP2             1 0.000    
MP3             1 0.009   1 0.010
MP3=FULL             1 0.010   1 0.011
MP4             1 0.011   1 0.012
MP4=FULL             1 0.009   1 0.010
B2PLYP             1 0.010   1 0.010
B2PLYP=FULL             1 0.009   1 0.009
B2PLYP=FULLultrafine             1 0.009   1 0.009
Configuration interaction CID             1 0.022   1 0.024
CISD             1 0.019   1 0.022
Quadratic configuration interaction QCISD             1 0.002   1 0.003
QCISD(T)             1 0.008   1 0.007
QCISD(T)=FULL             1 0.006   1 0.006
Coupled Cluster CCD             1 0.008   1 0.009
CCSD             1 0.004   1 0.005
CCSD=FULL             1 0.006   1 0.006
CCSD(T)             1 0.007   1 0.007
CCSD(T)=FULL             1 0.005   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.