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Comparison of experiment and theory for rBC

18 10 23 14 56
Species with coordinate rBC
Species Name
B(CH3)3 trimethylborane
BC boron monocarbide
BH3CO Borane carbonyl
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 0.089
PM3 2 0.042
PM6 2 0.023
composite G2 1 0.066
G3 2 0.052
G3B3 2 0.005
G4 1 0.014
CBS-Q 2 0.050

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 cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 2 0.084 2 0.063 2 0.063 2 0.057 2 0.077 2 0.076 2 0.077 2 0.074 2 0.073 2 0.069 1 0.078 2 0.073 2 0.073 2 0.070 2 0.071 2 0.071 2 0.070 2 0.070 1 0.087 1 0.080 1 0.078   1 0.086 2 0.070
ROHF   1 0.040 1 0.040 1 0.040 1 0.057 1 0.057 1 0.058 1 0.060 1 0.060     1 0.063 1 0.051 1 0.059 1 0.062 1 0.051 1 0.060 1 0.062 1 0.087 1 0.080 1 0.078      
density functional LSDA 2 0.035 2 0.043 2 0.043 2 0.047 2 0.036 2 0.036 2 0.037 2 0.040 2 0.040 2 0.041   2 0.042 2 0.033 2 0.042   2 0.035 2 0.042   1 0.048 1 0.059 1 0.060      
BLYP 2 0.016 2 0.030 2 0.030 2 0.031 2 0.012 2 0.014 2 0.013 2 0.011 2 0.012 2 0.017 1 0.018 2 0.013 2 0.015 2 0.014   1 0.009 1 0.017   1 0.004 1 0.017 1 0.019   1 0.010 1 0.017
B1B95 2 0.006 2 0.023 2 0.023 2 0.025 2 0.008 2 0.008 2 0.009 2 0.011 2 0.012 2 0.012 1 0.019 2 0.015 2 0.007 2 0.014   2 0.009 2 0.014   1 0.011 1 0.018 1 0.019   1 0.013 1 0.018
B3LYP 2 0.004 2 0.020 2 0.020 2 0.022 2 0.003 2 0.004 2 0.004 2 0.007 2 0.008 2 0.009 1 0.015 2 0.012 2 0.004 2 0.011 2 0.012 2 0.004 2 0.011 2 0.012 1 0.003 1 0.013 1 0.014   1 0.006 1 0.013
B3LYPultrafine   1 0.012     2 0.003 1 0.006 1 0.006 1 0.009   1 0.013 1 0.015 1 0.014 2 0.004 2 0.011   2 0.004 2 0.011   1 0.003 1 0.013 1 0.014   1 0.006 1 0.013
B3PW91 2 0.006 2 0.022 2 0.022 2 0.024 2 0.009 2 0.010 2 0.010 2 0.013 2 0.014 2 0.014 1 0.022 2 0.017 2 0.007 2 0.017   1 0.014 1 0.021   1 0.012 1 0.021 1 0.022   1 0.014 1 0.021
mPW1PW91 2 0.008 2 0.019 2 0.019 2 0.022 2 0.009 2 0.010 2 0.011 2 0.014 2 0.015 2 0.014 1 0.021 2 0.018 2 0.007 2 0.018   2 0.010 2 0.018   1 0.011 1 0.020 1 0.021   1 0.013 1 0.020
M06-2X 2 0.013 2 0.012 2 0.012 2 0.011 2 0.012 2 0.012 2 0.013 2 0.012 2 0.012 2 0.008 3 0.012 2 0.013 2 0.012 2 0.011   2 0.010 2 0.012   1 0.015 1 0.005 1 0.004   1 0.012 1 0.004
PBEPBE 2 0.017 2 0.033 2 0.033 2 0.035 2 0.019 2 0.019 2 0.019 2 0.019 2 0.020 2 0.022 1 0.030 2 0.022 2 0.019 2 0.022   2 0.020 2 0.021   1 0.019 1 0.029 1 0.030   1 0.023 1 0.029
PBEPBEultrafine   1 0.027     2 0.019 1 0.022 1 0.023 1 0.025   1 0.028 1 0.030 1 0.030 2 0.019 2 0.022   2 0.020 2 0.021   1 0.019 1 0.029 1 0.030   1 0.023 1 0.029
PBE1PBE 2 0.010 2 0.021 2 0.021 2 0.024 2 0.010 2 0.010 2 0.012 2 0.014 2 0.015 2 0.015 1 0.023 2 0.019 2 0.008 2 0.018   2 0.011 2 0.018   1 0.013 1 0.021 1 0.022   1 0.015 1 0.021
HSEh1PBE 2 0.009 2 0.044 2 0.021 2 0.024 2 0.010 2 0.011 2 0.011 2 0.014 2 0.015 2 0.015 1 0.022 2 0.018 2 0.008 2 0.056   2 0.010 2 0.018   1 0.012 1 0.021 1 0.022   1 0.015 1 0.021
TPSSh 1 0.005 1 0.007 1 0.007 1 0.014 2 0.001 1 0.000 2 0.001 1 0.003 1 0.004 2 0.004 1 0.008 1 0.008 1 0.004 2 0.007 1 0.008 1 0.000 1 0.007 1 0.008 1 0.001 1 0.008 1 0.009   1 0.000 1 0.007
wB97X-D 1 0.005 1 0.011 2 0.012 1 0.017 2 0.007 1 0.003 2 0.009 1 0.006 2 0.011 1 0.008 1 0.011 2 0.015 2 0.008 2 0.014 1 0.010 1 0.002 2 0.014 1 0.011 1 0.001 1 0.011 1 0.012   1 0.003 1 0.010
B97D3 1 0.004 2 0.029 1 0.010 1 0.016 2 0.011 1 0.005 2 0.011 1 0.008 2 0.010 1 0.011 2 0.011 2 0.012 1 0.000 2 0.012 1 0.014 1 0.004 2 0.011 1 0.014 1 0.002 1 0.013 1 0.014   1 0.004 3 0.009
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 cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2 0.060 2 0.067 2 0.067 2 0.047 2 0.012 2 0.015 2 0.014 2 0.012 2 0.016 2 0.006 1 0.006 2 0.012 2 0.030 2 0.006 2 0.007 2 0.026 2 0.006 2 0.007 1 0.032 1 0.009 1 0.004   1 0.030 1 0.009
MP2=FULL 2 0.060 2 0.067 2 0.067 2 0.065 2 0.010 2 0.012 2 0.011 2 0.010 2 0.012 2 0.006 1 0.000 2 0.011 2 0.027 2 0.010 2 0.012 2 0.023 2 0.013 2 0.012 1 0.029 1 0.004 1 0.003   1 0.026 1 0.001
ROMP2 1 0.004 1 0.031 1 0.031 1 0.032 1 0.008 1 0.008 1 0.009 1 0.004 1 0.004 1 0.006   1 0.014 1 0.012 1 0.009   1 0.010     1 0.031 1 0.010 1 0.005      
MP3         2 0.018   2 0.022         1 0.027 1 0.047 1 0.021         1 0.045 1 0.022 1 0.016      
MP3=FULL   1 0.046 1 0.046 1 0.034 2 0.015 1 0.027 2 0.019 1 0.024 1 0.031 1 0.006   1 0.024 1 0.044 1 0.005   1 0.041 1 0.010   1 0.042 1 0.016        
MP4   1 0.050     2 0.028       1 0.033     2 0.025 1 0.047 2 0.024   1 0.044 2 0.023   1 0.045 1 0.018 1 0.012      
MP4=FULL   1 0.049     2 0.021       1 0.029       1 0.044 2 0.007   1 0.041 2 0.004   1 0.041 1 0.012 1 0.005      
B2PLYP 1 0.031 1 0.008 1 0.008 1 0.001 2 0.049 1 0.008 1 0.006 1 0.004 1 0.005 1 0.002 1 0.004 1 0.001 1 0.014 1 0.003   1 0.010 1 0.002 1 0.004 1 0.012 1 0.003 1 0.005   1 0.010 1 0.002
B2PLYP=FULL 1 0.030 1 0.008 1 0.008 1 0.000 1 0.005 1 0.006 1 0.005 1 0.003 1 0.004 1 0.006 1 0.006 1 0.002 1 0.013 1 0.007   1 0.009 1 0.005   1 0.011 1 0.004 1 0.008   1 0.009 1 0.004
B2PLYP=FULLultrafine 1 0.030 1 0.008 1 0.008 1 0.000 3 0.005 1 0.006 1 0.005 1 0.003 1 0.004 1 0.006 1 0.006 1 0.002 3 0.012 3 0.006 1 0.006 1 0.009 3 0.005 1 0.007 1 0.011 1 0.003 1 0.008 1 0.004 1 0.009 1 0.004
Configuration interaction CID   2 0.071 2 0.071 2 0.042 2 0.028     2 0.027     1 0.027   1 0.056 1 0.029         1 0.054 1 0.031 1 0.026   1 0.052 1 0.030
CISD   2 0.052 2 0.052 2 0.045 2 0.026     2 0.026     1 0.027   1 0.056 1 0.029         1 0.054 1 0.031 1 0.026   1 0.052 1 0.029
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 cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   2 0.051 2 0.051 2 0.046 2 0.022 2 0.028 2 0.028 2 0.025 2 0.031 2 0.019 1 0.025 2 0.025 2 0.044 2 0.019   2 0.041 2 0.019   1 0.054 1 0.028 1 0.022   1 0.053 1 0.027
QCISD(T)         2 0.022     1 0.029     1 0.019 2 0.023 2 0.046 2 0.019   2 0.043 2 0.018   1 0.048 1 0.022 1 0.016   1 0.047 1 0.021
QCISD(T)=FULL         1 0.021   1 0.027       1 0.011   1 0.047 1 0.006 1 0.008 1 0.044 1 0.010 1 0.007 1 0.045 1 0.017 1 0.009   1 0.044 1 0.012
QCISD(TQ)         1 0.026   1 0.033           1 0.052 1 0.023   1 0.048                
QCISD(TQ)=FULL         1 0.022   1 0.028           1 0.048 1 0.007                    
Coupled Cluster CCD   2 0.072 2 0.072 2 0.071 2 0.023 2 0.028 2 0.028 2 0.024 2 0.031 2 0.020   2 0.027 2 0.043 2 0.021   2 0.040 2 0.021   1 0.054 1 0.029 1 0.024   1 0.053 1 0.029
CCSD         2 0.022 1 0.040 1 0.039 1 0.033 1 0.043 1 0.027 1 0.025 2 0.025 2 0.044 2 0.020 2 0.017 2 0.041 2 0.019 1 0.009 1 0.054 1 0.029 1 0.023   1 0.053 1 0.027
CCSD=FULL         2 0.019         1 0.012 1 0.017 2 0.022 2 0.041 2 0.011 2 0.015 2 0.038 2 0.016 1 0.016 1 0.050 1 0.023   1 0.021 1 0.049 1 0.018
CCSD(T)         2 0.023 1 0.033 1 0.032 1 0.029 1 0.038 1 0.020 1 0.019 2 0.024 2 0.047 2 0.019 2 0.013 2 0.044 2 0.019 2 0.013 1 0.048 1 0.023 1 0.016   1 0.048 1 0.021
CCSD(T)=FULL         2 0.019           1 0.012 2 0.021 2 0.044 2 0.006 2 0.006 2 0.041 2 0.007 2 0.005 1 0.045 1 0.017 1 0.009   1 0.044 1 0.012
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 cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ 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 2 0.079 2 0.094 2 0.064 2 0.088 2 0.057 2 0.056     2 0.073
density functional BLYP                 1 0.017
B1B95                 1 0.019
B3LYP 2 0.043 2 0.028 2 0.035 2 0.016 2 0.032 2 0.032     2 0.011
B3LYPultrafine                 1 0.014
B3PW91                 1 0.022
mPW1PW91                 1 0.020
M06-2X                 1 0.005
PBEPBE                 2 0.021
PBEPBEultrafine                 1 0.030
PBE1PBE                 1 0.022
HSEh1PBE                 1 0.022
TPSSh                 1 0.008
wB97X-D 1 0.019 1 0.028 1 0.001 1 0.016 1 0.012 1 0.012     1 0.010
B97D3                 1 0.013
Moller Plesset perturbation MP2 2 0.101 2 0.044 2 0.060 2 0.025 2 0.083 2 0.083     2 0.007
MP2=FULL                 1 0.001
B2PLYP                 1 0.003
B2PLYP=FULL                 1 0.005
B2PLYP=FULLultrafine                 1 0.005
Configuration interaction CID                 1 0.029
CISD                 1 0.029
Quadratic configuration interaction QCISD                 1 0.027
QCISD(T)                 1 0.021
QCISD(T)=FULL                 1 0.013
Coupled Cluster CCD                 1 0.028
CCSD                 1 0.027
CCSD=FULL                 1 0.019
CCSD(T)                 1 0.021
CCSD(T)=FULL                 1 0.013
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.