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Comparison of experiment and theory for rBC

Species with coordinate rBC
Species Name
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 3 0.157
PM3 2 0.042
PM6 3 0.130
composite G2 3 0.052
G3 3 0.052
G3B3 3 0.041
G4 2 0.052
CBS-Q 3 0.048

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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 3 0.089 3 0.065 3 0.065 3 0.059 3 0.070 3 0.069 3 0.070 3 0.068 3 0.068 3 0.064   3 0.069 3 0.071 3 0.064 3 0.066 3 0.068 3 0.062 3 0.067 3 0.068
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
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  
BLYP 3 0.049 3 0.038 3 0.038 3 0.038 5 0.040 3 0.016 3 0.015 3 0.011 3 0.012 3 0.017   2 0.013   3 0.019 3 0.012   1 0.008 1 0.017  
B1B95 3 0.057 3 0.039 3 0.039 3 0.039 3 0.041 3 0.041 3 0.040 3 0.043 3 0.044 3 0.043   2 0.015   3 0.037 3 0.045 1 0.078 3 0.038 3 0.045 1 0.077
B3LYP 3 0.055 3 0.037 3 0.037 3 0.037 3 0.041 3 0.041 3 0.040 3 0.043 3 0.043 3 0.042   3 0.045 3 0.057 3 0.037 3 0.045 3 0.046 3 0.037 3 0.045 3 0.046
B3LYPultrafine   1 0.012     3 0.041 1 0.006 1 0.006 1 0.009       1 0.014   2 0.004 2 0.011   2 0.005 2 0.011  
B3PW91 3 0.056 3 0.038 3 0.038 3 0.038 3 0.041 3 0.041 3 0.040 3 0.044 3 0.044 3 0.043   2 0.017   3 0.037 3 0.046   1 0.014 1 0.021  
mPW1PW91 3 0.059 3 0.037 3 0.037 3 0.038 3 0.042 3 0.042 3 0.042 3 0.045 3 0.045 3 0.044   2 0.018   3 0.038 3 0.047   2 0.010 2 0.017  
M06-2X 2 0.012 2 0.012 4 0.032 2 0.011 3 0.043 2 0.012 2 0.013 2 0.012 2 0.012 2 0.008   2 0.013   2 0.012 2 0.011   2 0.010 2 0.012  
PBEPBE 3 0.052 3 0.040 3 0.040 3 0.041 3 0.019 3 0.019 3 0.018 3 0.017 3 0.017 3 0.021   2 0.022 3 0.053 3 0.020 3 0.019 1 0.009 2 0.020 2 0.021 1 0.009
PBEPBEultrafine   1 0.027     2 0.019 1 0.022 1 0.023 1 0.025       1 0.030   2 0.019 2 0.022   2 0.020 2 0.021  
PBE1PBE 2 0.010 2 0.021 2 0.021 2 0.024 3 0.042 2 0.010 2 0.011 2 0.014 2 0.015 2 0.015   2 0.018   2 0.008 2 0.017   2 0.010 2 0.017  
HSEh1PBE 2 0.009 3 0.038 2 0.021 2 0.024 3 0.042 2 0.011 2 0.011 2 0.014 2 0.015 2 0.015   2 0.018   2 0.008 3 0.046   2 0.010 2 0.017  
TPSSh   1 0.006 1 0.006 1 0.014 3 0.049 1 0.000 3 0.049 1 0.004   2 0.061   1 0.008   1 0.004 3 0.053   1 0.000 1 0.008  
wB97X-D 1 0.004 1 0.011 3 0.047 1 0.017 3 0.051 1 0.004 3 0.051 1 0.007 3 0.055 1 0.010   3 0.056   3 0.051 3 0.056 1 0.012 1 0.003 3 0.057 1 0.012
B97D3   2 0.059     2 0.059   2 0.058   2 0.062   3 0.053       2 0.063     2 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) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 3 0.089 3 0.080 3 0.080 3 0.073 5 0.059 3 0.064 3 0.062 5 0.058 3 0.063 3 0.064   3 0.064 3 0.045 3 0.063 3 0.062 3 0.063 3 0.061 3 0.061 2 0.007
MP2=FULL 3 0.089 3 0.080 3 0.080 3 0.082 3 0.064 3 0.064 3 0.062 3 0.062 3 0.062 3 0.065   2 0.011   3 0.062 3 0.063 3 0.065 2 0.023 2 0.013 2 0.012
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    
MP3         3 0.061   3 0.050         1 0.027   1 0.047 1 0.021        
MP3=FULL   1 0.046 1 0.046 1 0.034 3 0.049 1 0.027 3 0.049 1 0.024 1 0.031 1 0.006   1 0.024   1 0.044 1 0.005   1 0.041 1 0.010  
MP4   1 0.050     3 0.062       2 0.071     2 0.025   1 0.047 2 0.024   1 0.044 2 0.023  
MP4=FULL   1 0.049     2 0.021       1 0.029         1 0.044 2 0.007   1 0.041 2 0.004  
B2PLYP 1 0.031 1 0.008 1 0.008 1 0.001 2 0.049 1 0.006 1 0.006 1 0.003 1 0.003 1 0.004   1 0.002   1 0.014 1 0.003   1 0.009 1 0.003  
B2PLYP=FULL 1 0.031 1 0.008 1 0.008 1 0.001 1 0.005 1 0.005 1 0.004 1 0.002 1 0.002 1 0.007   1 0.004   1 0.013 1 0.008   1 0.008 1 0.007  
B2PLYP=FULLultrafine 1 0.031 1 0.008 1 0.008 1 0.001 1 0.005 1 0.005 1 0.004 1 0.002 1 0.002 1 0.007   1 0.004   1 0.013 1 0.008   1 0.008 1 0.007  
Configuration interaction CID   3 0.076 3 0.076 3 0.063 3 0.062     3 0.059                      
CISD   3 0.063 3 0.063 3 0.051 3 0.054     3 0.052                      
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   3 0.041 3 0.041 3 0.038 3 0.027 3 0.031 3 0.030 3 0.027 3 0.031 3 0.029   2 0.025   3 0.037 3 0.030   2 0.041 2 0.019  
QCISD(T)         3 0.029     1 0.029       2 0.023   3 0.039 3 0.031   3 0.037 3 0.031  
QCISD(T)=FULL         1 0.021   1 0.027             1 0.047 1 0.006 1 0.008 1 0.044 1 0.010 1 0.007
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   3 0.077 3 0.077 3 0.079 3 0.060 3 0.062 3 0.059 3 0.058 3 0.060 3 0.061   2 0.027   3 0.062 3 0.059   3 0.060 3 0.059  
CCSD         2 0.022         1 0.027   2 0.025   2 0.044 2 0.020 2 0.018 2 0.041 2 0.020 1 0.009
CCSD=FULL         2 0.019         1 0.013   2 0.022   2 0.041 2 0.012 2 0.015 2 0.038 2 0.017 1 0.016
CCSD(T)         3 0.044 1 0.033   1 0.029       2 0.024   3 0.048 2 0.019 3 0.051 3 0.046 3 0.049 1 0.009
CCSD(T)=FULL         3 0.049             2 0.021   2 0.044 2 0.006 2 0.006 2 0.041 2 0.007 2 0.005
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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         3 0.068 3 0.079 3 0.062 3 0.077 3 0.055 3 0.054
density functional B3LYP         3 0.038 3 0.034 3 0.034 3 0.034 3 0.035 3 0.035
wB97X-D         1 0.016 1 0.027 1 0.001 1 0.015 1 0.012 1 0.012
Moller Plesset perturbation MP2         3 0.097 3 0.064 3 0.075 3 0.062 3 0.090 3 0.090
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.