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Comparison of experiment and theory for rHB

Species with coordinate rHB
Species Name
BH3CO Borane carbonyl
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 3 0.082
PM3 3 0.036
PM6 3 0.021
composite G2 3 0.016
G3 3 0.016
G3B3 3 0.011
G4 3 0.013
CBS-Q 3 0.012

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
hartree fock HF 3 0.060 3 0.018 3 0.018 3 0.020 3 0.018 3 0.018 3 0.018 3 0.016 3 0.017 3 0.018   3 0.018 3 0.017 3 0.009 3 0.018 3 0.019 3 0.010 3 0.018 3 0.019
density functional LSDA 3 0.039 3 0.003 3 0.003 3 0.003 3 0.004 3 0.005 3 0.005 3 0.005 3 0.007 3 0.006   3 0.007   3 0.006 3 0.008   3 0.003 3 0.008  
BLYP 3 0.031 3 0.003 3 0.003 3 0.002 3 0.003 3 0.005 3 0.004 3 0.006 3 0.008 3 0.006   3 0.007   3 0.007 3 0.009   3 0.002 3 0.009  
B1B95 3 0.044 3 0.012 3 0.012 3 0.013 3 0.013 3 0.013 3 0.014 3 0.014 3 0.016 3 0.015   3 0.016   3 0.006 3 0.017   3 0.008 3 0.017  
B3LYP 3 0.041 3 0.010 3 0.010 3 0.011 3 0.011 3 0.012 3 0.012 3 0.012 3 0.014 3 0.013   3 0.014 3 0.015 3 0.001 3 0.016 3 0.016 3 0.005 3 0.016 3 0.016
B3LYPultrafine   3 0.010     3 0.011 3 0.012 3 0.012 3 0.012       3 0.014   3 0.001 3 0.016   3 0.005 3 0.016  
B3PW91 3 0.041 3 0.008 3 0.008 3 0.010 3 0.010 3 0.011 3 0.011 3 0.010 3 0.012 3 0.011   3 0.012   3 0.002 3 0.013   3 0.004 3 0.013  
mPW1PW91 3 0.043 3 0.010 3 0.010 3 0.012 3 0.011 3 0.013 3 0.012 3 0.012 3 0.014 3 0.013   3 0.014   3 0.003 3 0.015   3 0.006 3 0.015  
M06-2X 3 0.049 3 0.015 3 0.015 3 0.016 3 0.016 3 0.017 3 0.016 3 0.017 3 0.018 3 0.018   3 0.018   3 0.008 3 0.019   3 0.010 3 0.019  
PBEPBE 3 0.032 3 0.000 3 0.000 3 0.001 3 0.001 3 0.003 3 0.002 3 0.003 3 0.005 3 0.004   3 0.005 3 0.006 3 0.007 3 0.006   3 0.004 3 0.006  
PBEPBEultrafine   3 0.000     3 0.001 3 0.003 3 0.002 3 0.003       3 0.005   3 0.007 3 0.006   3 0.004 3 0.006  
PBE1PBE 3 0.043 3 0.008 3 0.008 3 0.010 3 0.010 3 0.010 3 0.011 3 0.010 3 0.012 3 0.011   3 0.012   3 0.002 3 0.013   3 0.004 3 0.013  
HSEh1PBE 3 0.043 3 0.008 3 0.008 3 0.010 3 0.010 3 0.011 3 0.010 3 0.010 3 0.012 3 0.011   3 0.012   3 0.002 3 0.013   3 0.004 3 0.013  
TPSSh   3 0.010 3 0.010 3 0.012 3 0.012 3 0.013 3 0.012 3 0.011       3 0.013   3 0.003 3 0.014   3 0.005 3 0.014  
wB97X-D 3 0.043 3 0.010 3 0.010 3 0.011 3 0.011 3 0.012 3 0.011 3 0.011 3 0.013 3 0.012   3 0.013   3 0.003 3 0.015 3 0.015 3 0.005 3 0.015 3 0.015
B97D3                     3 0.008                
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
Moller Plesset perturbation MP2 3 0.044 3 0.008 3 0.008 3 0.007 3 0.015 3 0.021 3 0.020 3 0.013 3 0.016 3 0.019   3 0.018 3 0.019 3 0.003 3 0.019 3 0.020 3 0.005 3 0.019 3 0.020
MP2=FULL 3 0.044 3 0.008 3 0.008 3 0.008 3 0.015 3 0.022 3 0.021 3 0.014 3 0.017 3 0.020   3 0.020   3 0.004 3 0.026 3 0.023 3 0.006 3 0.024 3 0.023
MP3         3 0.014   3 0.021         3 0.018   3 0.002 3 0.019        
MP3=FULL   3 0.006 3 0.006 3 0.005 3 0.014 3 0.023 3 0.022 3 0.012 3 0.016 3 0.021   3 0.020   3 0.003 3 0.026   3 0.005 3 0.023  
MP4   3 0.003     3 0.010       3 0.013     3 0.015   3 0.001 3 0.016   3 0.001 3 0.015  
MP4=FULL   3 0.003     3 0.011       3 0.013         3 0.000 3 0.023   3 0.002 3 0.020  
B2PLYP 3 0.044 3 0.012 3 0.012 3 0.012 3 0.014 3 0.017 3 0.016 3 0.014 3 0.016 3 0.017   3 0.017   3 0.004 3 0.018   3 0.007 3 0.018  
B2PLYP=FULL 3 0.044 3 0.012 3 0.012 3 0.012 3 0.014 3 0.017 3 0.017 3 0.014 3 0.017 3 0.017   3 0.017   3 0.004 3 0.020   3 0.007 3 0.019  
B2PLYP=FULLultrafine 3 0.044 3 0.012 3 0.012 3 0.012 3 0.014 3 0.017 3 0.017 3 0.014 3 0.017 3 0.017   3 0.018   3 0.004 3 0.020   3 0.007 3 0.019  
Configuration interaction CID   3 0.009 3 0.009 3 0.008 3 0.016     3 0.015                      
CISD   3 0.009 3 0.009 3 0.008 3 0.016     3 0.014                      
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
Quadratic configuration interaction QCISD   3 0.003 3 0.003 3 0.002 3 0.011 3 0.020 3 0.019 3 0.009 3 0.014 3 0.017   3 0.016   3 0.001 3 0.017   3 0.002 3 0.016  
QCISD(T)         3 0.010     3 0.007       3 0.015   3 0.001 3 0.015   3 0.001 3 0.014  
QCISD(T)=FULL         3 0.010   3 0.019             3 0.000 3 0.022 3 0.019 3 0.002 3 0.020 3 0.019
QCISD(TQ)         3 0.010   3 0.018             3 0.001 3 0.015   3 0.001    
QCISD(TQ)=FULL         3 0.010   3 0.019             3 0.000 3 0.023        
Coupled Cluster CCD   3 0.003 3 0.003 3 0.002 3 0.012 3 0.021 3 0.020 3 0.009 3 0.014 3 0.018   3 0.017   3 0.001 3 0.017   3 0.003 3 0.017  
CCSD         3 0.011         3 0.017   3 0.016   3 0.001 3 0.017 3 0.018 3 0.002 3 0.016  
CCSD=FULL         3 0.012         3 0.019   3 0.018   3 0.002 3 0.024 3 0.021 3 0.004 3 0.021  
CCSD(T)         3 0.010 3 0.019   3 0.007       3 0.015   3 0.001 3 0.015 3 0.016 3 0.001 3 0.015  
CCSD(T)=FULL         3 0.010             3 0.017   3 0.000 3 0.022 3 0.019 3 0.002 3 0.020 3 0.019
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

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         3 0.012 3 0.013 3 0.014 3 0.018 3 0.017 3 0.017
density functional B3LYP         3 0.003 3 0.004 3 0.005 3 0.009 3 0.010 3 0.010
wB97X-D         3 0.005 3 0.006 3 0.008 3 0.011 3 0.010 3 0.010
Moller Plesset perturbation MP2         3 0.005 3 0.006 3 0.000 3 0.014 3 0.002 3 0.003
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.