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Comparison of experiment and theory for rBBr

Species with coordinate rBBr
Species Name
BBr3 Boron tribromide
BBr Boron monobromide
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 4 0.112
PM3 4 0.087
PM6 4 0.015
composite G2 4 0.008
G3 4 0.022
G3B3 4 0.027
G4 1 0.018
CBS-Q 4 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 4 0.007 4 0.061 4 0.008 4 0.034 4 0.011 4 0.011 4 0.007 4 0.019 4 0.019 4 0.006 4 0.018 4 0.020 4 0.017 1 0.015 4 0.022 4 0.017 1 0.014
density functional LSDA 4 0.022 4 0.026 4 0.026 4 0.022 4 0.014 4 0.014 4 0.014 4 0.004 4 0.004 4 0.028 4 0.007 4 0.005 4 0.009   4 0.003 4 0.010  
SVWN   4 0.031     4 0.014 4 0.014 4 0.014 4 0.004 4 0.004 4 0.028   4 0.005 4 0.009   4 0.003 4 0.010  
BLYP 4 0.016 4 0.070 4 0.019 4 0.046 8 0.029 4 0.030 4 0.026 4 0.038 4 0.038 4 0.014 4 0.034 4 0.041 4 0.032        
B1B95 4 0.014 4 0.016 4 0.016 4 0.025 4 0.007 4 0.007 4 0.006 4 0.007 4 0.007 4 0.018 4 0.004 4 0.009 4 0.003   4 0.009 4 0.002  
B3LYP 4 0.007 4 0.054 4 0.009 4 0.032 4 0.013 4 0.013 4 0.010 4 0.022 4 0.022 4 0.007 4 0.018 4 0.024 4 0.016 1 0.013 4 0.023 4 0.016 1 0.013
B3LYPultrafine         4 0.014             4 0.024 4 0.017   4 0.023 4 0.016  
B3PW91 4 0.010 4 0.049 4 0.011 4 0.027 4 0.007 4 0.007 4 0.002 4 0.014 4 0.014 4 0.012 4 0.011 4 0.016 4 0.009        
mPW1PW91 4 0.012 4 0.046 4 0.012 4 0.025 4 0.006 4 0.006 4 0.002 4 0.011 4 0.011 4 0.015 4 0.008 4 0.012 4 0.006   4 0.012 4 0.006  
M06-2X 4 0.016 4 0.052 8 0.011 4 0.030 4 0.010 4 0.010 4 0.004 4 0.013 4 0.013 4 0.014 4 0.012 4 0.015 4 0.010   4 0.015 4 0.010  
PBEPBE 4 0.010 4 0.059 4 0.013 4 0.035 4 0.016 4 0.016 4 0.011 4 0.024 4 0.024 4 0.010 4 0.021 4 0.026 4 0.018   4 0.025 4 0.018  
PBEPBEultrafine         4 0.016             4 0.026 4 0.019   4 0.025 4 0.018  
PBE1PBE 4 0.013 4 0.013 4 0.013 4 0.025 4 0.006 4 0.006 4 0.003 4 0.010 4 0.010 4 0.015 4 0.007 4 0.012 4 0.005   4 0.011 4 0.005  
HSEh1PBE 4 0.013 4 0.047 4 0.012 4 0.026 4 0.006 4 0.006 4 0.001 4 0.012 4 0.012 4 0.014 4 0.009 4 0.013 4 0.007   4 0.013 4 0.007  
TPSSh         3 0.002   3 0.002     4 0.016     3 0.012        
wB97X-D     4 0.014   4 0.003   4 0.002   4 0.013   4 0.010 4 0.002 4 0.008     4 0.008  
B97D3   4 0.052     4 0.019       4 0.033             4 0.024  
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 4 0.002 4 0.063 4 0.010 4 0.038 8 0.006 4 0.007 4 0.005 8 0.010 4 0.010 4 0.014 4 0.006 4 0.014 4 0.003 1 0.010 4 0.017 4 0.004 1 0.011
MP2=FULL 4 0.002 4 0.063 4 0.010 4 0.037 4 0.003 4 0.003 4 0.003 4 0.006 4 0.006 4 0.030 4 0.006 4 0.012 4 0.013 1 0.017 4 0.014 4 0.020 1 0.018
MP3         4 0.012   4 0.010                    
MP3=FULL         3 0.004   3 0.005                    
MP4   4 0.079     4 0.016       4 0.019   4 0.015 4 0.024 4 0.008   4 0.028 1 0.009  
MP4=FULL   4 0.079     4 0.011       4 0.016     4 0.022 4 0.002   4 0.025 1 0.012  
Configuration interaction CID   4 0.067 4 0.013 4 0.044 4 0.009     4 0.012                  
CISD   4 0.070 4 0.014 4 0.046 4 0.010     4 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   4 0.077 4 0.019 4 0.051 4 0.016 4 0.016 4 0.013 4 0.019 4 0.019 4 0.009 4 0.014 4 0.024 4 0.008   4 0.027 4 0.006  
QCISD(T)         4 0.017           4 0.016 4 0.025 4 0.009   4 0.029 4 0.008  
Coupled Cluster CCD   4 0.071 4 0.016 4 0.046 4 0.013 4 0.013 4 0.010 4 0.015 4 0.015 4 0.010 4 0.011 4 0.020 4 0.005   4 0.024 4 0.004  
CCSD         4 0.015           4 0.013 4 0.022 4 0.006 1 0.005 4 0.025 4 0.005 1 0.004
CCSD=FULL         4 0.010           4 0.012 4 0.020 4 0.004 1 0.003 4 0.023 1 0.012 1 0.004
CCSD(T)         4 0.016           4 0.015 4 0.024 4 0.008 1 0.007 4 0.028 4 0.007 1 0.006
CCSD(T)=FULL         4 0.011           4 0.014 4 0.022 4 0.002 1 0.000 4 0.025 1 0.010 1 0.001
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 4 0.068   4 0.068   4 0.078 4 0.063
density functional B3LYP 4 0.083   4 0.081   4 0.084 4 0.072
Moller Plesset perturbation MP2 4 0.088   4 0.082   4 0.086 4 0.075
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.