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Comparison of experiment and theory for rBH

Species with coordinate rBH
Species Name
B3N3H6 borazine
BHCl2 Borane, dichloro-
BH3 boron trihydride
BHF2 Difluoroborane
BH Boron monohydride
BH3NH3 borane ammonia
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 9 0.065
PM3 6 0.022
PM6 23 0.026
composite G2 30 0.015
G3 30 0.015
G3B3 28 0.014
G3MP2 4 0.005
G4 23 0.015
CBS-Q 30 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 Def2TZVPP 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 28 0.033 30 0.015 30 0.016 30 0.016 57 0.016 30 0.015 30 0.016 30 0.015 30 0.015 30 0.015 25 0.012 23 0.017 22 0.054 30 0.016 30 0.015 30 0.016 30 0.015 30 0.015 28 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 27 0.024 29 0.022 29 0.022 27 0.021 27 0.021 29 0.021 29 0.020 27 0.019 29 0.018 29 0.020 1 0.013 6 0.018 1 0.014 29 0.029 29 0.018   29 0.025 6 0.017          
BLYP 28 0.024 30 0.017 30 0.018 30 0.018 51 0.038 30 0.016 30 0.016 30 0.015 30 0.014 30 0.016 1 0.005 6 0.015 1 0.006 30 0.025 30 0.014   26 0.020 3 0.021          
B1B95 30 0.024 28 0.012 30 0.015 30 0.015 30 0.015 30 0.015 30 0.014 30 0.014 30 0.014 30 0.015 1 0.001 6 0.017 1 0.002 30 0.019 30 0.014 1 0.011 22 0.018 6 0.017 1 0.011        
B3LYP 30 0.024 30 0.084 30 0.014 30 0.014 30 0.014 30 0.014 30 0.014 30 0.013 12 0.012 30 0.014 25 0.012 23 0.015 22 0.053 29 0.019 30 0.014 26 0.011 30 0.016 30 0.014 28 0.011 2 0.036 6 0.013 6 0.002  
B3LYPultrafine   3 0.022     30 0.014 3 0.023 15 0.018 3 0.022   1 0.002 1 0.000 3 0.023 1 0.001 6 0.018 18 0.017   6 0.015 23 0.016          
B3PW91 12 0.026 30 0.015 30 0.016 30 0.015 29 0.016 30 0.015 30 0.015 30 0.015 12 0.013 30 0.015 1 0.004 6 0.017 1 0.005 30 0.021 30 0.014   26 0.018 4 0.021          
mPW1PW91 14 0.025 30 0.015 20 0.012 30 0.015 30 0.015 30 0.015 30 0.014 30 0.014 30 0.014 30 0.015 1 0.003 6 0.017 1 0.004 30 0.019 30 0.014   26 0.018 6 0.017          
M06-2X 6 0.029 6 0.014 26 0.014 6 0.016 26 0.014 6 0.016 6 0.016 6 0.016 6 0.016 7 0.015 1 0.000 6 0.017 1 0.001 6 0.015 7 0.016   6 0.014 7 0.016          
PBEPBE 12 0.023 30 0.021 10 0.019 10 0.020 30 0.020 30 0.019 30 0.019 30 0.018 30 0.017 30 0.019 25 0.016 6 0.017 22 0.054 30 0.028 30 0.016 1 0.002 6 0.022 24 0.017 1 0.002        
PBEPBEultrafine   3 0.027     41 0.021 3 0.026 3 0.023 3 0.023   1 0.013 1 0.012 3 0.022 1 0.012 6 0.026 6 0.017   6 0.022 6 0.017          
PBE1PBE 6 0.028 6 0.017 6 0.017 6 0.018 23 0.017 6 0.017 6 0.017 6 0.017 6 0.017 6 0.017 1 0.006 6 0.016 1 0.006 6 0.020 6 0.017   6 0.018 6 0.017          
HSEh1PBE 6 0.028 26 0.015 6 0.017 6 0.018 28 0.016 6 0.017 26 0.015 6 0.017 6 0.017 6 0.017 1 0.005 6 0.016 1 0.006 6 0.020 26 0.015   6 0.017 6 0.017          
TPSSh 1 0.010 6 0.013 6 0.013 6 0.014 23 0.052 6 0.014 23 0.052 6 0.013 1 0.002 22 0.053 1 0.002 3 0.019 1 0.003 6 0.016 23 0.052 1 0.002 6 0.013 6 0.013 1 0.002        
wB97X-D 3 0.034 3 0.021 23 0.053 3 0.022 23 0.052 3 0.022 23 0.052 3 0.021 23 0.052 3 0.022 1 0.004 23 0.052 1 0.005 23 0.052 23 0.052 3 0.023 3 0.018 23 0.052 3 0.023        
B97D3 1 0.001 22 0.054 1 0.012 1 0.007 22 0.054 1 0.012 22 0.053 1 0.011 22 0.053 1 0.010 22 0.053 1 0.010 1 0.010 1 0.018 22 0.053 1 0.009 1 0.013 22 0.015 1 0.009        
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 Def2TZVPP 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 12 0.026 30 0.015 30 0.015 30 0.015 53 0.036 30 0.016 60 0.017 51 0.036 30 0.014 31 0.015 1 0.000 27 0.016 22 0.054 30 0.019 32 0.015 11 0.017 30 0.017 29 0.012 8 0.020 2 0.036 6 0.013 6 0.003  
MP2=FULL 12 0.026 30 0.015 18 0.012 18 0.012 31 0.015 30 0.017 30 0.017 30 0.014 12 0.015 11 0.016 1 0.002 6 0.021 1 0.002 30 0.018 20 0.020 11 0.019 18 0.020 10 0.020 7 0.024 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         30 0.015   23 0.053       1 0.001 3 0.026 1 0.001 3 0.021 3 0.026                
MP3=FULL   3 0.023 3 0.023 3 0.025 23 0.052 3 0.029 23 0.053 3 0.023 3 0.024 3 0.027 1 0.001 3 0.027 1 0.001 3 0.020 3 0.031   3 0.021 3 0.033          
MP4   26 0.015     29 0.015     15 0.012 10 0.013   1 0.003 6 0.018 1 0.003 6 0.020 24 0.011   6 0.018 6 0.017          
MP4=FULL   6 0.019     6 0.017       6 0.016   1 0.001   1 0.001 6 0.019 6 0.021   6 0.018 6 0.022          
B2PLYP 3 0.036 3 0.022 3 0.022 3 0.024 24 0.015 3 0.025 5 0.020 3 0.023 3 0.025 4 0.021 1 0.001 3 0.025 1 0.000 3 0.020 22 0.054   3 0.020 4 0.022          
B2PLYP=FULL 3 0.036 5 0.019 3 0.022 3 0.024 5 0.019 3 0.025 5 0.020 3 0.023 3 0.025 3 0.025 1 0.002 3 0.026 1 0.001 3 0.020 3 0.027   3 0.020 3 0.028          
B2PLYP=FULLultrafine 3 0.036 3 0.022 3 0.022 3 0.024 18 0.017 3 0.025 3 0.025 3 0.023 3 0.025 3 0.025 1 0.002 3 0.026 1 0.001 3 0.020 3 0.027   3 0.020 3 0.028          
Configuration interaction CID   18 0.011 18 0.011 18 0.012 29 0.014     28 0.011     1 0.001   1 0.001 1 0.012 13 0.004                
CISD   27 0.014 18 0.011 18 0.013 29 0.014 2 0.003   18 0.010     1 0.001   1 0.001 1 0.012 13 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 Def2TZVPP 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   30 0.018 26 0.016 18 0.014 30 0.015 27 0.012 30 0.014 30 0.016 25 0.014 8 0.015 1 0.003 6 0.017 1 0.003 30 0.022 24 0.011   6 0.018 7 0.015          
QCISD(T)         19 0.019 12 0.004 12 0.004 16 0.015     1 0.004 6 0.016 1 0.004 15 0.022 15 0.011   7 0.017 7 0.015          
QCISD(T)=FULL         3 0.022   3 0.026       1 0.002   1 0.002 3 0.020 3 0.027 3 0.025 3 0.020 3 0.029 3 0.026        
QCISD(TQ)         2 0.012   3 0.026       1 0.004   1 0.004 2 0.020 2 0.003 2 0.002 2 0.018 2 0.004 1 0.001        
QCISD(TQ)=FULL         3 0.022   3 0.026       1 0.002   1 0.002 3 0.020 3 0.027 3 0.025 3 0.019 3 0.029 2 0.031        
Coupled Cluster CCD   26 0.015 18 0.012 18 0.014 30 0.015 26 0.013 26 0.013 28 0.011 7 0.015 7 0.017 1 0.003 6 0.018 1 0.003 29 0.021 15 0.012   7 0.017 7 0.017     6 0.016 6 0.000  
CCSD         18 0.019 12 0.004 8 0.003 15 0.012   4 0.021 1 0.003 6 0.017 1 0.003 14 0.021 15 0.011 6 0.017 6 0.018 7 0.015 6 0.017       1 0.002
CCSD=FULL         7 0.016         4 0.022 1 0.001 6 0.018 1 0.001 6 0.019 7 0.019 6 0.019 6 0.017 7 0.020 6 0.019       1 0.000
CCSD(T)   9 0.010 8 0.003 8 0.006 26 0.016 26 0.015 21 0.008 24 0.012 2 0.006 1 0.002 11 0.008 6 0.016 1 0.004 23 0.019 23 0.011 7 0.016 18 0.014 10 0.013 7 0.016   6 0.017 6 0.001  
CCSD(T)=FULL         10 0.013           1 0.002 6 0.017 1 0.002 9 0.019 9 0.016 7 0.018 6 0.018 6 0.021 7 0.018   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 Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         30 0.018 30 0.016 30 0.017 30 0.015 30 0.017 30 0.017
density functional B1B95         25 0.023 18 0.020        
B3LYP         30 0.022 30 0.019 30 0.021 30 0.015 30 0.017 30 0.017
wB97X-D         3 0.025 3 0.021 3 0.022 3 0.019 3 0.024 3 0.024
Moller Plesset perturbation MP2         30 0.027 30 0.018 30 0.023 27 0.015 30 0.020 30 0.020
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.