return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) 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 rBF

Species with coordinate rBF
Species Name
BF3 Borane, trifluoro-
BHF2 Difluoroborane
BF Boron monofluoride
B2F4 Diboron tetrafluoride
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 PM6 10 0.010
composite G2 10 0.006
G3 10 0.006
G3B3 10 0.008
G4 10 0.003
CBS-Q 5 0.005

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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ
hartree fock HF 10 0.010 10 0.025 10 0.025 10 0.034 22 0.006 10 0.006 10 0.006 10 0.010 10 0.010 10 0.017 10 0.017 4 0.018 10 0.011 18 0.058 10 0.003 10 0.015 6 0.015 6 0.006 10 0.014 4 0.016 7 0.002 7 0.014
density functional LSDA 10 0.015 10 0.027 10 0.027 10 0.035 10 0.003 10 0.003 10 0.006 10 0.003 10 0.003 10 0.009 4 0.006 4 0.006 4 0.003   10 0.008 10 0.004 4 0.006 10 0.012 4 0.004 4 0.006 3 0.009 3 0.001
BLYP 10 0.033 10 0.045 10 0.045 10 0.055 24 0.054 10 0.020 10 0.026 10 0.019 10 0.019 10 0.010 4 0.016 4 0.016 4 0.022   10 0.026 10 0.018 4 0.017 10 0.033 4 0.020 4 0.018 3 0.028 3 0.020
B1B95 10 0.016 10 0.031 10 0.031 10 0.041 10 0.004 10 0.006 10 0.009 10 0.004 10 0.004 10 0.005 4 0.004 4 0.004 4 0.003   10 0.012 10 0.003 4 0.004 10 0.014 5 0.003 4 0.004 3 0.012 3 0.001
B3LYP 10 0.019 10 0.034 10 0.034 10 0.044 10 0.008 10 0.008 10 0.013 10 0.007   10 0.003 10 0.004 4 0.005 10 0.008 18 0.058 10 0.015 10 0.006 4 0.006 6 0.021 6 0.008 4 0.006 7 0.016 6 0.007
B3LYPultrafine 4 0.024 4 0.036 4 0.036 4 0.046 10 0.008 4 0.010 6 0.014 4 0.008 4 0.008 4 0.003 4 0.005 4 0.005 4 0.009   4 0.016 6 0.007 4 0.006 4 0.020 10 0.005 4 0.006 3 0.016 3 0.007
B3PW91   10 0.034 10 0.034 10 0.044 10 0.007 10 0.008 10 0.011 10 0.006   10 0.003 4 0.004 4 0.004 4 0.007   10 0.014 10 0.004 4 0.005 10 0.019 4 0.006 4 0.005 3 0.015 3 0.005
mPW1PW91   10 0.032 1 0.043 10 0.041 10 0.005 10 0.005 10 0.008 10 0.003 10 0.003 10 0.005 4 0.004 4 0.004 4 0.004   10 0.012 6 0.003 4 0.004 10 0.016 4 0.004 4 0.004 3 0.013 3 0.002
M06-2X 4 0.016 4 0.031 22 0.028 4 0.042 10 0.005 4 0.006 4 0.009 4 0.004 4 0.004 4 0.003 4 0.005 4 0.005 4 0.003   4 0.013 4 0.003 4 0.004 4 0.016 4 0.003 4 0.004    
PBEPBE   10 0.043 3 0.042   10 0.017 10 0.017 10 0.023 6 0.017 10 0.016 10 0.008 10 0.012 4 0.013 4 0.018 18 0.060 10 0.025 10 0.014 4 0.014   6 0.017 4 0.015 3 0.026 3 0.017
PBEPBEultrafine 4 0.034 4 0.045 4 0.045 4 0.057 15 0.018 4 0.020 4 0.024 4 0.017 4 0.017 4 0.010 4 0.013 4 0.013 4 0.018   4 0.026 4 0.015 4 0.014 4 0.031 4 0.017 4 0.015 3 0.026 3 0.017
PBE1PBE 4 0.019 4 0.034 4 0.034 4 0.044 10 0.005 4 0.007 4 0.010 4 0.004 4 0.004 4 0.003 4 0.004 4 0.004 4 0.004   4 0.014 4 0.004 4 0.004 4 0.018 4 0.004 4 0.004 3 0.013 3 0.003
HSEh1PBE 4 0.020 14 0.033 4 0.034 4 0.045 10 0.006 4 0.007 13 0.010 4 0.005 4 0.005 4 0.003 4 0.004 4 0.004 4 0.005   4 0.014 14 0.003 4 0.004 4 0.018 4 0.004 4 0.004 3 0.013 3 0.003
TPSSh         10 0.011   10 0.014     10 0.077           10 0.008            
wB97X-D     18 0.064   18 0.058   18 0.059   18 0.058       18 0.058   18 0.059 18 0.058     18 0.058      
B97D3   18 0.070     18 0.061   18 0.063   18 0.061   18 0.060         18 0.060     18 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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2   10 0.039 10 0.039 10 0.059 29 0.015 10 0.015 20 0.020 28 0.010 10 0.007 3 0.001 4 0.004 4 0.004 10 0.009 18 0.058 10 0.020 14 0.006 4 0.005 6 0.033 5 0.008 4 0.005 7 0.021 7 0.007
MP2=FULL 4 0.014 6 0.040 4 0.040 4 0.061 11 0.012 6 0.014 6 0.019 10 0.007   4 0.005 4 0.004 4 0.004 4 0.008   6 0.021 5 0.004 4 0.004 6 0.031 4 0.005 4 0.004 7 0.020 7 0.005
MP3 4 0.016 4 0.036 4 0.036 4 0.055 10 0.009 4 0.010 6 0.010 4 0.003 4 0.003 4 0.005 4 0.007 4 0.007 4 0.002   4 0.016 4 0.003 4 0.006 4 0.025 4 0.002 1 0.009 3 0.014 3 0.001
MP3=FULL         10 0.007   10 0.009                              
MP4 4 0.019 4 0.045 4 0.045 4 0.066 10 0.017 4 0.018 4 0.024 4 0.010 4 0.010 4 0.003 4 0.005 4 0.005 4 0.012   4 0.025 10 0.007 4 0.006 4 0.037 4 0.011 4 0.007 3 0.023 3 0.008
MP4=FULL 4 0.019 4 0.045 4 0.045 4 0.066 4 0.016 4 0.016 4 0.021 4 0.010 4 0.010 4 0.004 4 0.003 4 0.003 4 0.010   4 0.024 4 0.004 4 0.003 4 0.036 4 0.006 4 0.003 3 0.022 3 0.006
B2PLYP 1 0.003 1 0.044 1 0.044 1 0.063 6 0.010 1 0.009 1 0.014 1 0.000 1 0.000 1 0.004 1 0.006 1 0.006 1 0.003   1 0.018 7 0.092 1 0.005 1 0.026 1 0.000 1 0.004    
B2PLYP=FULL 1 0.003 1 0.044 1 0.044 1 0.063 1 0.008 1 0.008 1 0.013 1 0.000 1 0.000 1 0.005 1 0.007 1 0.007 1 0.003   1 0.018 1 0.003 1 0.006 1 0.026 1 0.002 1 0.005    
B2PLYP=FULLultrafine         5 0.010                                  
Configuration interaction CID 4 0.015 4 0.035 4 0.035 4 0.053 10 0.005 4 0.007 4 0.010 8 0.005 4 0.003 4 0.009 4 0.010 4 0.010 4 0.002   4 0.013 4 0.006 4 0.009 4 0.020 4 0.004 1 0.011 3 0.010 3 0.006
CISD 4 0.016 4 0.037 4 0.037 4 0.055 10 0.006 4 0.008 4 0.011 4 0.002 4 0.002 4 0.008 4 0.010 4 0.010 4 0.001   4 0.014 4 0.005 4 0.009 4 0.022 4 0.004 1 0.009 3 0.011 3 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) 6-311+G(3df,2pd) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD 4 0.018 10 0.040 4 0.042 4 0.063 10 0.014 1 0.018 3 0.021 10 0.006 6 0.007 4 0.001 4 0.001 4 0.001 4 0.007   6 0.022 4 0.004 4 0.001 4 0.032 4 0.006 1 0.001 3 0.019 3 0.003
QCISD(T) 4 0.019 4 0.044 4 0.044 4 0.064 10 0.015 4 0.017 4 0.021 8 0.007 4 0.009 4 0.002 4 0.002 4 0.002 4 0.010   4 0.024 4 0.006 4 0.003 4 0.035 4 0.009 4 0.004 3 0.021 3 0.006
QCISD(TQ) 4 0.018 4 0.042 4 0.042 4 0.062 4 0.015 4 0.015 4 0.020 4 0.007 4 0.007 4 0.001 4 0.002 4 0.002 4 0.008   4 0.022 4 0.005 1 0.001 4 0.033 4 0.007   3 0.020 3 0.005
Coupled Cluster CCD 4 0.016 4 0.038 4 0.038 4 0.059 11 0.010 4 0.013 4 0.016 8 0.003 4 0.004 4 0.003 4 0.004 4 0.004 4 0.004   6 0.018 4 0.001 4 0.003 4 0.028 4 0.003 1 0.004 7 0.017 7 0.001
CCSD 4 0.017 4 0.041 4 0.041 4 0.061 6 0.014 4 0.014 4 0.018 4 0.005 4 0.005 4 0.001 4 0.002 4 0.002 4 0.006   4 0.020 4 0.002 4 0.002 4 0.030 4 0.004 1 0.002 3 0.018 3 0.002
CCSD=FULL 4 0.017 4 0.040 4 0.040 4 0.061 4 0.012 4 0.012 4 0.016 4 0.004 4 0.004 4 0.008 4 0.005 4 0.005 4 0.005   4 0.020 4 0.002 4 0.005 4 0.029 4 0.002 1 0.007 3 0.017 3 0.000
CCSD(T) 4 0.019 4 0.043 4 0.043 4 0.063 10 0.014 10 0.014 4 0.021 8 0.007 4 0.008 4 0.001 4 0.002 4 0.002 4 0.009   4 0.023 4 0.006 4 0.003 4 0.034 4 0.008 4 0.004 7 0.021 7 0.005
CCSD(T)=FULL 4 0.019 4 0.043 4 0.043 4 0.063 4 0.014 4 0.014 4 0.018 4 0.007 4 0.007 4 0.006 4 0.002 4 0.002 4 0.008   4 0.022 4 0.002 4 0.002 4 0.032 4 0.003 4 0.002 7 0.020 7 0.003
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         10 0.030 10 0.004 10 0.027 10 0.005 10 0.039 10 0.039
density functional LSDA         4 0.055 4 0.024 4 0.052 4 0.021 4 0.049 4 0.048
BLYP         4 0.062 4 0.030 4 0.059 4 0.028 4 0.068 4 0.068
B1B95         10 0.041 10 0.012 4 0.040 4 0.010 4 0.052 4 0.052
B3LYP         10 0.047 10 0.017 10 0.045 10 0.015 10 0.052 10 0.052
B3LYPultrafine         4 0.050 4 0.019 4 0.047 4 0.016 4 0.056 4 0.056
B3PW91         4 0.048 4 0.016 4 0.045 4 0.014 4 0.055 4 0.055
mPW1PW91         4 0.045 4 0.013 4 0.042 4 0.011 4 0.053 4 0.052
M06-2X         4 0.039 4 0.010 4 0.036 4 0.007 4 0.052 4 0.052
PBEPBE         4 0.059 4 0.027 4 0.057 4 0.025 4 0.067 4 0.066
PBEPBEultrafine         4 0.059 4 0.027 4 0.057 4 0.025 4 0.067 4 0.066
PBE1PBE         4 0.046 4 0.014 4 0.043 4 0.011 4 0.053 4 0.053
HSEh1PBE         4 0.047 4 0.014 4 0.044 4 0.012 4 0.054 4 0.053
Moller Plesset perturbation MP2         10 0.063 10 0.017 10 0.059 10 0.016 10 0.070 10 0.070
MP2=FULL         4 0.065 4 0.019 4 0.061 4 0.017 4 0.074 4 0.073
MP3         4 0.059 4 0.013 4 0.054 4 0.010 4 0.068 4 0.067
MP4         4 0.071 4 0.023 4 0.068 4 0.020 4 0.081 4 0.080
MP4=FULL         4 0.071 4 0.023 4 0.068 4 0.020 4 0.080 4 0.080
B2PLYP         1 0.075 1 0.023 1 0.070 1 0.017 1 0.087 1 0.087
B2PLYP=FULL         1 0.075 1 0.023 1 0.070 1 0.017 1 0.087 1 0.087
Configuration interaction CID         4 0.056 4 0.011 4 0.051 4 0.007 4 0.065 4 0.065
CISD         4 0.058 4 0.012 4 0.053 4 0.008 4 0.067 4 0.067
Quadratic configuration interaction QCISD         4 0.068 4 0.020 4 0.064 4 0.017 4 0.077 4 0.077
QCISD(T)         4 0.069 4 0.020 4 0.065 4 0.018 4 0.078 4 0.077
QCISD(TQ)         4 0.066 4 0.019 4 0.062 4 0.016 4 0.075 4 0.075
Coupled Cluster CCD         4 0.063 4 0.016 4 0.059 4 0.013 4 0.072 4 0.072
CCSD         4 0.065 4 0.018 4 0.061 4 0.015 4 0.074 4 0.074
CCSD=FULL         4 0.065 4 0.018 4 0.061 4 0.015 4 0.074 4 0.074
CCSD(T)         4 0.068 4 0.020 4 0.064 4 0.017 4 0.077 4 0.077
CCSD(T)=FULL         4 0.068 4 0.020 4 0.064 4 0.017 4 0.077 4 0.076
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.