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Comparison of experiment and theory for rBCl

Species with coordinate rBCl
Species Name
BCl3 Borane, trichloro-
BHCl2 Borane, dichloro-
B2Cl4 Diboron tetrachloride
BCl boron monochloride
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 0.043
PM3 4 0.082
PM6 14 0.032
composite G2 14 0.004
G3 14 0.004
G3B3 14 0.010
G3MP2 4 0.002
G4 10 0.008
CBS-Q 10 0.009

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-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF 13 0.021 14 0.037 14 0.008 14 0.044 29 0.004 14 0.004 14 0.003 14 0.004 14 0.004 14 0.005 14 0.003 18 0.006 14 0.009 14 0.004 3 0.004 14 0.011 14 0.004 1 0.001 14 0.002   4 0.001
density functional LSDA 14 0.026 14 0.020 14 0.012 14 0.032 14 0.011 14 0.011 14 0.010 14 0.014 14 0.014 14 0.014   4 0.011 14 0.007 14 0.017   14 0.007          
SVWN   14 0.033     14 0.028 4 0.010 14 0.028 4 0.014 4 0.014 4 0.014   10 0.013 4 0.004 4 0.016   4 0.006          
BLYP 13 0.045 14 0.055 10 0.027 14 0.066 24 0.021 14 0.025 14 0.023 10 0.020 14 0.020 14 0.021   4 0.023 14 0.029 14 0.017   14 0.027     4 0.015    
B1B95 14 0.031 14 0.030 14 0.009 14 0.039 14 0.008 14 0.007 14 0.005 14 0.007 14 0.007 14 0.007   4 0.005 14 0.006 14 0.009   14 0.005          
B3LYP 14 0.039 14 0.039 14 0.013 14 0.050 14 0.011 14 0.011 14 0.009 14 0.007 4 0.006 14 0.009 14 0.003 18 0.009 14 0.015 14 0.005 1 0.003 10 0.014 10 0.012 1 0.002 14 0.004   4 0.002
B3LYPultrafine   4 0.036     14 0.011 4 0.009 10 0.008 4 0.006       4 0.009 4 0.014 9 0.005   4 0.014 10 0.005   4 0.002    
B3PW91 4 0.027 14 0.034 14 0.010 14 0.043 14 0.006 14 0.006 10 0.005 14 0.004 4 0.001 14 0.006   4 0.002 14 0.009 14 0.004   14 0.008     4 0.005    
mPW1PW91 5 0.025 14 0.031 4 0.000 14 0.040 14 0.006 14 0.006 14 0.004 14 0.006 14 0.005 14 0.006   4 0.001 14 0.006 10 0.007   14 0.006     4 0.007    
M06-2X 4 0.018 4 0.022 14 0.015 4 0.033 14 0.028 4 0.001 4 0.001 4 0.004 4 0.004 4 0.002   4 0.001 4 0.004 4 0.004   4 0.004          
PBEPBE 4 0.034 14 0.043 4 0.013 4 0.049 14 0.013 14 0.013 14 0.012 14 0.009 14 0.009 14 0.011 14 0.004 4 0.010 13 0.015 14 0.007   4 0.015 6 0.009   1 0.013   4 0.004
PBEPBEultrafine   4 0.039     23 0.012 4 0.011 4 0.011 4 0.008       4 0.010 4 0.016 4 0.006   4 0.015          
PBE1PBE 4 0.021 4 0.001 4 0.001 4 0.034 14 0.027 4 0.003 4 0.003 4 0.005 4 0.005 4 0.004   4 0.002 4 0.003 4 0.005   4 0.003          
HSEh1PBE 4 0.022 14 0.039 4 0.000 4 0.035 14 0.027 4 0.002 14 0.027 4 0.004 4 0.004 4 0.003   4 0.001 4 0.004 14 0.027   4 0.004          
TPSSh   4 0.038 4 0.010 4 0.046 10 0.015 4 0.007 10 0.015 4 0.005   10 0.016   4 0.007 4 0.013 10 0.016   4 0.013          
wB97X-D     14 0.014   14 0.014   14 0.013   14 0.014     14 0.013 14 0.013 14 0.015     14 0.015        
B97D3   14 0.024     14 0.013       14 0.012               14 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 cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 4 0.029 14 0.051 14 0.009 14 0.058 28 0.018 14 0.010 32 0.010 28 0.017 14 0.009 14 0.006   18 0.006 14 0.007 10 0.007 1 0.008 10 0.012 1 0.002 1 0.007 14 0.008 3 0.008 7 0.007
MP2=FULL 4 0.029 10 0.053 4 0.004 4 0.053 14 0.012 10 0.012 10 0.013 14 0.010 4 0.010 4 0.013   4 0.006 10 0.006 4 0.026 1 0.015 10 0.010     14 0.015 3 0.005 7 0.012
MP3         14 0.007   10 0.019           4 0.009                
MP3=FULL         10 0.020   10 0.020         4 0.003 4 0.007 4 0.009              
MP4         10 0.005     1 0.003         4 0.014 4 0.006              
MP4=FULL         4 0.004               4 0.012                
B2PLYP 4 0.030 4 0.038 4 0.006 4 0.048 14 0.027 4 0.001 4 0.001 4 0.000 4 0.000 4 0.002   4 0.003 4 0.010 10 0.017   4 0.012         4 0.002
B2PLYP=FULL 4 0.030 4 0.038 4 0.006 4 0.048 4 0.000 4 0.000 4 0.001 4 0.000 4 0.000 4 0.001   4 0.003 4 0.010 4 0.002   4 0.011         4 0.004
B2PLYP=FULLultrafine         9 0.004                                
Configuration interaction CID   4 0.040 4 0.002 4 0.048 10 0.008     5 0.006                          
CISD   4 0.042 4 0.002 4 0.049 10 0.008     4 0.006                          
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-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD   14 0.058 4 0.009 4 0.059 14 0.005 4 0.003 7 0.006 10 0.004 14 0.004 4 0.001   4 0.002 7 0.014 8 0.004   4 0.016     5 0.003   4 0.002
QCISD(T)         7 0.006     1 0.006       4 0.004 4 0.014 4 0.002   4 0.019 4 0.002       4 0.001
QCISD(T)=FULL         4 0.004   4 0.004           4 0.012 4 0.005   4 0.017         4 0.006
Coupled Cluster CCD   4 0.047 4 0.006 4 0.055 14 0.007 4 0.006 4 0.006 5 0.004 4 0.005 4 0.001   4 0.001 7 0.011 4 0.002   4 0.014     4 0.004   4 0.005
CCSD         10 0.006     1 0.003       4 0.001 4 0.011 4 0.001   4 0.015 4 0.001        
CCSD=FULL         4 0.007             4 0.001 4 0.009 4 0.007   4 0.013          
CCSD(T)   1 0.116     7 0.006 3 0.010 1 0.001 1 0.005 1 0.005   1 0.004 4 0.003 8 0.016 8 0.005   8 0.022 4 0.007   5 0.003 3 0.014 7 0.002
CCSD(T)=FULL         4 0.005             4 0.002 7 0.013 7 0.004   3 0.019 3 0.003   4 0.008 3 0.012 7 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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ

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 14 0.057 14 0.014 14 0.057 14 0.012 14 0.047 14 0.056
density functional B1B95 14 0.062 10 0.020        
B3LYP 14 0.073 14 0.028 14 0.070 14 0.024 14 0.056 14 0.060
Moller Plesset perturbation MP2 14 0.078 14 0.011 14 0.075 14 0.006 14 0.061 14 0.073
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.