return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) 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 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 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
SVWN 4 0.020 10 0.027 4 0.029 4 0.039 10 0.002 4 0.004 10 0.006 4 0.003 4 0.003 4 0.006 4 0.006 4 0.006 14 0.002 4 0.010 4 0.004 4 0.006 4 0.014 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 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 14 0.067 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 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 0.061                 18 0.060      
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
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 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 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 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)
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
SVWN 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.