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Comparison of experiment and theory for rBN

Species with coordinate rBN
Species Name
B3N3H6 borazine
BN boron nitride
BH3NH3 borane ammonia
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 10 0.140
PM3 2 0.117
PM6 10 0.085
composite G2 11 0.042
G3 11 0.042
G3B3 11 0.025
G4 9 0.023
CBS-Q 11 0.042

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
hartree fock HF 11 0.043 11 0.035 11 0.035 11 0.038 17 0.034 11 0.042 11 0.041 11 0.044 11 0.044 11 0.043 2 0.037 10 0.045 11 0.040 11 0.043 11 0.045 11 0.041 11 0.043 11 0.045
ROHF 2 0.030 2 0.011 1 0.007 1 0.013 2 0.035 2 0.035 2 0.034 1 0.037 2 0.039 2 0.036   1 0.036 2 0.033 2 0.037 1 0.038 1 0.030 1 0.035 1 0.037
density functional LSDA 11 0.027 11 0.021 11 0.021 11 0.022 11 0.026 11 0.027 11 0.026 11 0.031 11 0.030 11 0.030   2 0.042 11 0.027 11 0.031   11 0.027 3 0.049  
SVWN   11 0.021     10 0.027 2 0.037 10 0.027 2 0.043 2 0.043 2 0.040   9 0.026 2 0.036 2 0.042   2 0.038 2 0.043  
BLYP 11 0.025 11 0.030 11 0.030 11 0.027 20 0.030 11 0.023 11 0.023 11 0.023 11 0.024 11 0.022   2 0.034 11 0.020 11 0.023        
B1B95 11 0.026 11 0.021 11 0.021 11 0.022 11 0.025 11 0.025 11 0.024 11 0.028 11 0.028 11 0.027   2 0.045 11 0.024 11 0.028 2 0.065 11 0.025 10 0.029 2 0.065
B3LYP 11 0.024 11 0.024 11 0.024 11 0.024 11 0.024 11 0.024 11 0.024 11 0.027 11 0.027 11 0.025   10 0.028 11 0.023 11 0.027 11 0.028 11 0.024 11 0.027 5 0.041
B3LYPultrafine   2 0.032     10 0.026 2 0.038 2 0.038 2 0.044       2 0.043 2 0.037 2 0.043   2 0.039 9 0.024  
B3PW91 11 0.024 11 0.022 11 0.022 11 0.021 11 0.024 11 0.024 11 0.023 11 0.027 11 0.027 11 0.025   2 0.043 11 0.023 11 0.027        
mPW1PW91 11 0.026 11 0.021 11 0.021 11 0.021 11 0.025 11 0.025 11 0.025 11 0.028 11 0.028 11 0.027   2 0.045 11 0.024 11 0.028   2 0.040 2 0.045  
M06-2X 2 0.045 2 0.033 11 0.040 2 0.037 11 0.028 2 0.045 2 0.044 2 0.050 2 0.050 2 0.047   2 0.049 2 0.044 2 0.049   2 0.045 2 0.049  
PBEPBE 11 0.023 11 0.026 11 0.026 11 0.023 11 0.020 11 0.019 11 0.019 11 0.021 11 0.021 11 0.020   2 0.035 11 0.019 11 0.021 2 0.052 3 0.036 4 0.035 2 0.051
PBEPBEultrafine   2 0.035     3 0.027 2 0.032 2 0.031 2 0.035       2 0.035 2 0.031 2 0.035   2 0.032 2 0.035  
PBE1PBE 2 0.042 2 0.031 2 0.031 2 0.033 10 0.026 2 0.040 2 0.039 2 0.045 2 0.045 2 0.042   2 0.044 2 0.038 2 0.044   2 0.040 2 0.044  
HSEh1PBE 2 0.042 11 0.021 2 0.032 2 0.033 11 0.025 2 0.040 10 0.026 2 0.045 2 0.045 2 0.042   2 0.044 2 0.039 11 0.028   2 0.040 2 0.045  
TPSSh   2 0.033 2 0.033 2 0.032 9 0.038 2 0.035 9 0.038 2 0.039   9 0.040   2 0.038 2 0.034 9 0.039   2 0.035 2 0.039  
wB97X-D     9 0.036   9 0.041   9 0.041   9 0.042     9 0.042 9 0.041 9 0.042     9 0.042  
B97D3   9 0.034     9 0.048       9 0.037               9 0.037  
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
Moller Plesset perturbation MP2 11 0.012 11 0.025 11 0.025 11 0.022 20 0.025 11 0.007 11 0.006 20 0.024 11 0.006 11 0.008   11 0.006 11 0.005 11 0.005 5 0.008 11 0.009 4 0.005 3 0.010
MP2=FULL 11 0.012 11 0.024 11 0.024 11 0.022 11 0.007 11 0.007 11 0.005 11 0.007 11 0.007 11 0.013   2 0.007 11 0.005 11 0.010 5 0.011 11 0.007 6 0.009 2 0.012
ROMP2 1 0.024 1 0.042 1 0.042 1 0.037 1 0.008 1 0.008 1 0.009 1 0.004 1 0.004 1 0.004   1 0.004 1 0.013 1 0.005   1 0.016    
MP3         11 0.023   9 0.039         2 0.041 2 0.031 2 0.042        
MP3=FULL         9 0.040   9 0.039         2 0.042 2 0.032 2 0.047        
MP4 2 0.012 5 0.037     11 0.008       5 0.012 2 0.003   2 0.011 2 0.014 4 0.008   2 0.016 2 0.008  
MP4=FULL   2 0.028     2 0.007       2 0.011       2 0.014 2 0.007   2 0.015 2 0.006  
B2PLYP 2 0.031 2 0.027 2 0.027 2 0.024 10 0.017 2 0.024 2 0.023 2 0.026 2 0.026 2 0.027   2 0.026 2 0.022 9 0.037   2 0.023 2 0.027  
B2PLYP=FULL 2 0.031 2 0.027 2 0.027 2 0.024 2 0.024 2 0.024 2 0.023 2 0.027 2 0.027 2 0.028   2 0.026 2 0.022 2 0.028   2 0.023 2 0.029  
Configuration interaction CID 2 0.015 11 0.019 11 0.019 11 0.018 11 0.019   2 0.013 11 0.021 2 0.018 2 0.019     2 0.010 2 0.019        
CISD 2 0.017 11 0.023 11 0.023 11 0.022 11 0.020   2 0.007 11 0.022 2 0.011 2 0.012     2 0.001 2 0.013        
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
Quadratic configuration interaction QCISD 2 0.042 11 0.039 11 0.039 11 0.039 11 0.029 11 0.029 11 0.029 11 0.032 4 0.053 4 0.050   2 0.052 11 0.028 4 0.051   2 0.047 2 0.051  
QCISD(T) 2 0.040       4 0.025       2 0.016 2 0.014   2 0.026 4 0.024 4 0.029   3 0.024 3 0.032  
QCISD(T)=FULL         2 0.025   2 0.024           2 0.024 2 0.032 2 0.036 2 0.025 2 0.033 2 0.035
QCISD(TQ)         2 0.011   2 0.011           2 0.017 2 0.011 2 0.013 2 0.019 2 0.011 2 0.013
QCISD(TQ)=FULL         2 0.010   2 0.010           2 0.017 2 0.012 2 0.016 2 0.017 2 0.013 1 0.000
Coupled Cluster CCD 2 0.014 11 0.023 11 0.023 11 0.020 11 0.011 11 0.011 11 0.010 11 0.011 4 0.017 4 0.021   2 0.017 11 0.007 4 0.021   3 0.009 3 0.022  
CCSD         4 0.027       2 0.001 2 0.001   2 0.030 3 0.020 3 0.026 2 0.037 2 0.025 2 0.032 2 0.037
CCSD=FULL         2 0.028             2 0.031 2 0.024 2 0.037 2 0.041 2 0.026 2 0.039 2 0.040
CCSD(T) 2 0.030       4 0.034       2 0.011 2 0.009 2 0.006 2 0.037 4 0.032 4 0.037 3 0.045 3 0.035 3 0.041 2 0.039
CCSD(T)=FULL         3 0.040             2 0.038 2 0.032 2 0.040 3 0.048 2 0.033 2 0.041 2 0.042
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

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 11 0.036 11 0.033 11 0.040 11 0.035 11 0.035
density functional B1B95 2 0.034 1 0.013        
B3LYP 11 0.026 11 0.023 11 0.024 11 0.024 11 0.023 11 0.023
Moller Plesset perturbation MP2 11 0.034 11 0.013 11 0.025 11 0.008 11 0.030 11 0.029
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.