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Comparison of experiment and theory for rBC

Species with coordinate rBC
Species Name
BC boron monocarbide
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 0.177
PM3 1 0.006
PM6 2 0.158
composite G2 2 0.059
G3 2 0.059
G3B3 2 0.050
G4 1 0.072
CBS-Q 2 0.053

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 2 0.085 2 0.055 2 0.055 2 0.052 2 0.054 2 0.054 2 0.056 2 0.057 2 0.057 2 0.054 2 0.062 2 0.045 2 0.059 2 0.062 2 0.046 2 0.060 2 0.062
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 1 0.006 1 0.025 1 0.025 1 0.025 1 0.004 1 0.004 1 0.002 1 0.004 1 0.004 1 0.003 1 0.006 1 0.009 1 0.005   1 0.006 1 0.006  
SVWN   2 0.050     1 0.004 1 0.004 2 0.058 1 0.004 1 0.004 1 0.003 1 0.092 1 0.009 1 0.005   1 0.006 1 0.006  
BLYP 2 0.059 2 0.045 2 0.045 2 0.044 4 0.044 2 0.019 2 0.017 2 0.011 2 0.011 2 0.017 1 0.008 2 0.023 2 0.009        
B1B95 2 0.070 2 0.046 2 0.046 2 0.044 2 0.050 2 0.050 2 0.049 2 0.052 2 0.052 2 0.051 1 0.009 2 0.045 2 0.054 1 0.078 2 0.046 2 0.054 1 0.077
B3LYP 2 0.067 2 0.045 2 0.045 2 0.044 2 0.050 2 0.050 2 0.048 2 0.053 2 0.053 2 0.051 2 0.054 2 0.045 2 0.054 2 0.056 2 0.046 2 0.055 2 0.056
B3LYPultrafine         2 0.050             1 0.006 1 0.007   1 0.003 1 0.008  
B3PW91 2 0.069 2 0.044 2 0.044 2 0.043 2 0.050 2 0.050 2 0.049 2 0.052 2 0.052 2 0.050 1 0.011 2 0.045 2 0.054        
mPW1PW91 2 0.071 2 0.044 2 0.044 2 0.043 2 0.051 2 0.051 2 0.050 2 0.054 2 0.054 2 0.052 1 0.015 2 0.046 2 0.055   1 0.004 1 0.014  
M06-2X 1 0.011 1 0.017 3 0.053 1 0.014 2 0.052 1 0.009 1 0.011 1 0.014 1 0.014 1 0.010 1 0.018 1 0.004 1 0.015   1 0.006 1 0.017  
PBEPBE 2 0.062 2 0.045 2 0.045 2 0.044 2 0.018 2 0.018 2 0.016 2 0.011 2 0.011 2 0.016 1 0.006 2 0.021 2 0.009 1 0.009 1 0.017 1 0.006 1 0.009
PBEPBEultrafine         1 0.015             1 0.019 1 0.007   1 0.017 1 0.006  
PBE1PBE 1 0.007 1 0.022 1 0.022 1 0.020 2 0.050 1 0.004 1 0.006 1 0.010 1 0.010 1 0.004 1 0.013 1 0.000 1 0.011   1 0.002 1 0.012  
HSEh1PBE 1 0.007 2 0.044 1 0.022 1 0.020 2 0.051 1 0.004 1 0.006 1 0.010 1 0.010 1 0.005 1 0.013 1 0.000 2 0.054   1 0.002 1 0.012  
TPSSh         2 0.060   2 0.059     2 0.061     2 0.065        
wB97X-D     2 0.057   2 0.063   2 0.063   2 0.067   2 0.068 2 0.063 2 0.068     2 0.069  
B97D3   2 0.059     2 0.059       2 0.062             2 0.063  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 2 0.091 2 0.093 2 0.093 2 0.086 4 0.066 2 0.077 2 0.074 4 0.064 2 0.075 2 0.078 2 0.077 2 0.073 2 0.075 2 0.077 2 0.072 2 0.075 1 0.009
MP2=FULL 2 0.091 2 0.093 2 0.093 2 0.098 2 0.078 2 0.078 2 0.075 2 0.075 2 0.075 2 0.079 1 0.010 2 0.073 2 0.078 2 0.079 1 0.018 1 0.018 1 0.017
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         2 0.072   2 0.058                    
MP3=FULL         2 0.059   2 0.058                    
MP4         2 0.074       1 0.095   1 0.024   1 0.029     1 0.027  
MP4=FULL         1 0.025               1 0.009     1 0.001  
B2PLYP         1 0.068                        
Configuration interaction CID   2 0.085 2 0.085 2 0.071 2 0.071     2 0.067                  
CISD   2 0.067 2 0.067 2 0.054 2 0.061     2 0.058                  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   2 0.032 2 0.032 2 0.032 2 0.025 2 0.025 2 0.024 2 0.023 2 0.023 2 0.030 1 0.001 2 0.022 2 0.031   1 0.023 1 0.001  
QCISD(T)         2 0.031           1 0.014 2 0.031 2 0.034   2 0.030 2 0.034  
Coupled Cluster CCD   2 0.087 2 0.087 2 0.091 2 0.071 2 0.071 2 0.067 2 0.067 2 0.067 2 0.072 1 0.012 2 0.065 2 0.069   2 0.064 2 0.069  
CCSD         1 0.002           1 0.001 1 0.025 1 0.001 1 0.009 1 0.023 1 0.002 1 0.009
CCSD=FULL         1 0.000           1 0.003 1 0.024 1 0.011 1 0.016 1 0.021 1 0.017 1 0.016
CCSD(T)         2 0.051           1 0.015 2 0.046 1 0.017 2 0.062 2 0.046 2 0.059 1 0.009
CCSD(T)=FULL         2 0.058           1 0.013 1 0.041 1 0.006 1 0.002 1 0.038 1 0.000 1 0.002
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP 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)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 2 0.029 2 0.033 2 0.044 2 0.049 2 0.039 2 0.039
density functional B3LYP 2 0.045 2 0.036 2 0.042 2 0.040 2 0.042 2 0.042
Moller Plesset perturbation MP2 2 0.105 2 0.069 2 0.085 2 0.072 2 0.104 2 0.105
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.