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Comparison of experiment and theory for rBH

Species with coordinate rBH
Species Name
BHCl2 Borane, dichloro-
BH3 boron trihydride
BHF2 Difluoroborane
BH Boron monohydride
BH2 boron dihydride
HBS hydrogen boron sulfide
B2H6 Diborane
HBO Boron hydride oxide
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 0.073
PM3 6 0.022
PM6 19 0.027
composite G2 25 0.016
G3 25 0.016
G3B3 23 0.016
G3MP2 3 0.006
G4 19 0.017
CBS-Q 25 0.015

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 aug-cc-pCVTZ
hartree fock HF 23 0.032 25 0.016 25 0.016 25 0.016 52 0.016 25 0.016 25 0.016 25 0.015 25 0.016 25 0.016 24 0.012 19 0.018 25 0.017 25 0.016 25 0.016 25 0.016 25 0.016 23 0.014 2 0.032 6 0.007 6 0.003  
ROHF   5 0.023 5 0.023 1 0.052 5 0.024 5 0.024 5 0.024 5 0.024 1 0.053     1 0.054 5 0.023 5 0.025 1 0.055 1 0.044 1 0.054 1 0.055        
density functional LSDA 23 0.023 25 0.023 25 0.023 23 0.022 23 0.022 25 0.021 25 0.021 23 0.020 25 0.019 25 0.021   5 0.018 25 0.029 25 0.019   25 0.025 5 0.018          
SVWN   22 0.021     22 0.021 5 0.022 22 0.020 5 0.019 5 0.019 5 0.021   18 0.019 5 0.028 5 0.018   5 0.024 5 0.018          
BLYP 23 0.024 25 0.018 25 0.019 25 0.019 43 0.018 25 0.017 25 0.017 25 0.016 25 0.015 25 0.017   5 0.016 25 0.026 25 0.015   25 0.021 2 0.025          
B1B95 25 0.023 25 0.016 25 0.017 25 0.016 25 0.016 25 0.016 25 0.015 25 0.015 25 0.015 25 0.016   5 0.018 25 0.020 25 0.015   17 0.020 3 0.025          
B3LYP 25 0.023 25 0.092 25 0.015 25 0.015 25 0.015 25 0.015 25 0.015 25 0.015 7 0.016 25 0.015 24 0.013 19 0.017 25 0.020 25 0.015 21 0.012 25 0.017 25 0.015 23 0.012 2 0.036 6 0.013 6 0.002  
B3LYPultrafine   2 0.027     25 0.015 2 0.028 14 0.019 2 0.027       2 0.028 5 0.019 17 0.018   5 0.016 19 0.017          
B3PW91 7 0.025 25 0.016 25 0.017 25 0.017 25 0.017 25 0.016 25 0.016 25 0.016 7 0.017 25 0.016   5 0.018 25 0.021 25 0.015   25 0.019 3 0.024          
mPW1PW91 9 0.023 25 0.016 15 0.013 25 0.016 25 0.016 25 0.016 25 0.015 25 0.015 25 0.015 25 0.016   5 0.018 25 0.020 25 0.015   25 0.018 5 0.019          
M06-2X 5 0.031 5 0.015 22 0.015 5 0.017 22 0.015 5 0.018 5 0.017 5 0.017 5 0.018 6 0.016   5 0.019 5 0.016 6 0.017   5 0.015 6 0.018          
PBEPBE 7 0.023 25 0.022 5 0.023 5 0.025 25 0.021 25 0.020 25 0.019 25 0.019 25 0.018 25 0.020 24 0.016 5 0.018 25 0.028 25 0.017   5 0.023 23 0.017          
PBEPBEultrafine   2 0.031     40 0.021 2 0.030 2 0.026 2 0.027       2 0.026 5 0.027 5 0.018   5 0.023 5 0.017          
PBE1PBE 5 0.030 5 0.019 5 0.019 5 0.020 19 0.018 5 0.019 5 0.018 5 0.018 5 0.018 5 0.019   5 0.018 5 0.021 5 0.018   5 0.019 5 0.018          
HSEh1PBE 5 0.030 22 0.016 5 0.019 5 0.020 23 0.017 5 0.019 22 0.016 5 0.018 5 0.018 5 0.019   5 0.018 5 0.021 22 0.016   5 0.019 5 0.018          
TPSSh   5 0.014 5 0.014 5 0.016 19 0.016 5 0.015 19 0.016 5 0.014   18 0.015   2 0.023 5 0.016 19 0.016   5 0.014 5 0.015          
wB97X-D 2 0.041 2 0.025 19 0.017 2 0.028 19 0.017 2 0.027 19 0.017 2 0.025 19 0.016 2 0.027   19 0.016 19 0.016 19 0.016 2 0.028 2 0.022 19 0.016 2 0.028        
B97D3   18 0.019     18 0.019       18 0.017               18 0.016          
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 aug-cc-pCVTZ
Moller Plesset perturbation MP2 7 0.027 25 0.015 25 0.016 25 0.016 44 0.015 25 0.017 55 0.017 42 0.015 25 0.015 26 0.016   23 0.017 25 0.020 27 0.016 6 0.021 25 0.018 24 0.013 6 0.021 2 0.036 6 0.013 6 0.003  
MP2=FULL 7 0.027 25 0.015 13 0.012 13 0.013 27 0.015 25 0.018 25 0.018 25 0.015 7 0.018 6 0.020   5 0.023 25 0.019 15 0.021 6 0.023 15 0.021 6 0.025 5 0.025 2 0.032 6 0.012 6 0.005  
ROMP2 1 0.065 1 0.039 1 0.039 1 0.039 1 0.046 1 0.052 1 0.051 1 0.042 1 0.046 1 0.049   1 0.048 1 0.032 1 0.049   1 0.034            
MP3         25 0.016   19 0.018         2 0.032 2 0.023 2 0.032                
MP3=FULL   2 0.028 2 0.028 2 0.030 19 0.017 2 0.036 19 0.019 2 0.027 2 0.030 2 0.033   2 0.033 2 0.023 2 0.038   2 0.024 2 0.040          
MP4   21 0.015     25 0.016     14 0.012 5 0.018     5 0.019 5 0.020 22 0.011   5 0.019 5 0.019          
MP4=FULL   5 0.020     5 0.019       5 0.018       5 0.020 5 0.023   5 0.018 5 0.024          
B2PLYP 2 0.043 2 0.027 2 0.027 2 0.029 20 0.017 2 0.031 4 0.022 2 0.028 2 0.030 3 0.025   2 0.031 2 0.023 18 0.018   2 0.024 3 0.026          
B2PLYP=FULL 2 0.043 4 0.021 2 0.027 2 0.029 4 0.022 2 0.031 4 0.022 2 0.029 2 0.030 2 0.031   2 0.031 2 0.023 2 0.033   2 0.024 2 0.034          
B2PLYP=FULLultrafine 2 0.043 2 0.027 2 0.027 2 0.029 17 0.018 2 0.031 2 0.031 2 0.029 2 0.030 2 0.031   2 0.031 2 0.023 2 0.033   2 0.024 2 0.034          
Configuration interaction CID   13 0.012 13 0.012 13 0.013 25 0.015     23 0.011           12 0.004                
CISD   22 0.015 13 0.012 13 0.013 25 0.015 1 0.003   13 0.011           12 0.004                
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 aug-cc-pCVTZ
Quadratic configuration interaction QCISD   25 0.019 21 0.017 13 0.014 26 0.016 22 0.013 25 0.016 25 0.017 23 0.015 6 0.017   5 0.018 25 0.022 22 0.011   5 0.018 6 0.017          
QCISD(T)         17 0.020 12 0.004 12 0.004 15 0.015       5 0.018 13 0.023 13 0.012   5 0.019 5 0.017          
QCISD(T)=FULL         2 0.027   2 0.032           2 0.022 2 0.033 2 0.031 2 0.022 2 0.035 2 0.032        
QCISD(TQ)         1 0.013   2 0.032           1 0.024 1 0.003 1 0.001 1 0.021 1 0.003 1 0.001        
QCISD(TQ)=FULL         2 0.026   2 0.032           2 0.022 2 0.033 2 0.031 2 0.021 2 0.035 2 0.031        
Coupled Cluster CCD   21 0.015 13 0.012 13 0.014 26 0.016 21 0.014 21 0.014 23 0.012 5 0.018 5 0.019   5 0.019 25 0.022 13 0.013   5 0.019 5 0.019     6 0.016 6 0.000  
CCSD         18 0.019 12 0.004 8 0.003 14 0.012   3 0.024   5 0.018 13 0.022 14 0.012 5 0.019 5 0.018 6 0.016 5 0.019       1 0.002
CCSD=FULL         6 0.017         3 0.025   5 0.019 5 0.019 6 0.020 5 0.021 5 0.018 6 0.022 5 0.021       1 0.000
CCSD(T)   9 0.010 8 0.003 8 0.006 25 0.016 25 0.015 20 0.008 23 0.012 1 0.008   10 0.008 5 0.018 21 0.019 21 0.011 5 0.018 16 0.014 8 0.014 5 0.018   6 0.017 6 0.001  
CCSD(T)=FULL         8 0.014             5 0.018 8 0.019 8 0.017 5 0.020 5 0.018 5 0.023 5 0.020   6 0.017 6 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) 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 aug-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 25 0.019 25 0.016 25 0.019 25 0.016 25 0.018 25 0.018
density functional B1B95 24 0.024 18 0.020        
B3LYP 25 0.023 25 0.020 25 0.022 25 0.016 25 0.018 25 0.019
wB97X-D 2 0.030 2 0.023 2 0.027 2 0.022 2 0.029 2 0.029
Moller Plesset perturbation MP2 25 0.028 25 0.018 25 0.024 22 0.016 25 0.022 25 0.022
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.