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Comparison of experiment and theory for rBO

Species with coordinate rBO
Species Name
BO boron monoxide
BO2 Boron dioxide
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 0.052
PM3 1 0.237
PM6 4 0.048
composite G2 8 0.051
G3 8 0.051
G3B3 6 0.004
G3MP2 4 0.051
G4 4 0.027
CBS-Q 8 0.052

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 0.018 8 0.042 8 0.042 8 0.045 8 0.051 8 0.051 8 0.051 8 0.052 8 0.052 8 0.052 8 0.053 4 0.052 4 0.052 8 0.051 8 0.052 8 0.053 8 0.124 8 0.052 4 0.023
ROHF 2 0.024 6 0.006 6 0.006 2 0.002 6 0.023 6 0.023 6 0.023 6 0.029 2 0.026 2 0.025 2 0.027 1 0.022 1 0.025 6 0.025 6 0.026 1 0.026 2 0.019 2 0.023 1 0.026
density functional LSDA 6 0.021 8 0.027 8 0.027 6 0.020 6 0.006 8 0.005 8 0.006 6 0.003 8 0.004 8 0.004 2 0.002 2 0.003 2 0.000 8 0.005 8 0.002   8 0.005 2 0.001  
BLYP 3 0.030 8 0.039 8 0.039 8 0.030 11 0.361 6 0.015 10 0.015 8 0.009 8 0.009 8 0.010 2 0.009 2 0.013 2 0.010 8 0.014 8 0.010   8 0.015 2 0.012  
B1B95 8 0.016 8 0.024 8 0.024 8 0.015 8 0.003 8 0.003 8 0.003 8 0.006 8 0.006 8 0.005 2 0.007 2 0.002 2 0.005 8 0.003 8 0.006   8 0.003 1 0.004  
B3LYP 8 0.019 8 0.026 8 0.026 8 0.017 8 0.003 8 0.003 8 0.004 8 0.004 4 0.004 8 0.004 8 0.005 4 0.002 4 0.028 7 0.447 8 0.002 4 0.004 8 0.003 8 0.002 4 0.004
B3LYPultrafine   2 0.031     8 0.003 2 0.005 2 0.006 2 0.002   2 0.001 2 0.003 2 0.001 2 0.002 2 0.003 2 0.001   2 0.005 4 0.028  
B3PW91 2 0.013 8 0.027 8 0.027 8 0.017 7 0.446 8 0.003 8 0.004 8 0.004 4 0.004 8 0.003 2 0.004 2 0.001 2 0.002 8 0.003 8 0.002   8 0.003 2 0.001  
mPW1PW91 7 0.015 8 0.024 4 0.024 8 0.015 8 0.003 8 0.003 8 0.003 8 0.006 8 0.006 8 0.005 2 0.006 2 0.002 2 0.004 8 0.003 8 0.005   8 0.002 2 0.003  
M06-2X 2 0.002 2 0.023 4 0.020 2 0.013 4 0.003 2 0.001 2 0.001 2 0.007 2 0.007 2 0.005 2 0.008 2 0.005 2 0.007 2 0.002 2 0.006   2 0.001 2 0.005  
PBEPBE 2 0.027 8 0.039 2 0.044 2 0.034 8 0.014 8 0.014 8 0.015 8 0.008 8 0.008 8 0.010 8 0.007 2 0.013 4 0.025 8 0.013 8 0.010   2 0.017 6 0.011  
PBEPBEultrafine   2 0.044     8 0.014 2 0.017 2 0.017 2 0.010   2 0.012 2 0.008 2 0.013 2 0.010 2 0.016 2 0.011   2 0.017 2 0.011  
PBE1PBE 2 0.010 2 0.030 2 0.030 2 0.019 4 0.003 2 0.003 2 0.004 2 0.003 2 0.003 2 0.002 2 0.005 2 0.001 2 0.003 2 0.002 2 0.002   2 0.003 2 0.002  
HSEh1PBE 2 0.010 4 0.025 2 0.030 2 0.019 6 0.003 2 0.003 4 0.003 2 0.004 2 0.004 2 0.002 2 0.005 2 0.001 2 0.003 2 0.002 4 0.004   2 0.003 2 0.002  
TPSSh 2 0.018 2 0.037 2 0.037 2 0.027 4 0.027 2 0.010 4 0.027 2 0.004 2 0.004 4 0.027 2 0.002 2 0.006 2 0.003 2 0.009 4 0.027 2 0.002 2 0.010 2 0.005 2 0.002
wB97X-D 2 0.010 2 0.029 4 0.037 2 0.018 4 0.030 2 0.003 4 0.030 2 0.003 4 0.031 2 0.002 2 0.005 4 0.031 2 0.003 4 0.030 4 0.031 2 0.005 2 0.003 4 0.031 2 0.005
B97D3 2 0.028 4 0.040 2 0.046 2 0.035 4 0.026 2 0.018 4 0.027 2 0.011 4 0.025 2 0.013 4 0.026 2 0.014 2 0.011 2 0.017 4 0.025 2 0.009 2 0.018 4 0.010 2 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
Moller Plesset perturbation MP2 2 0.014 8 0.072 8 0.072 8 0.070 12 0.346 8 0.046 8 0.046 12 0.044 8 0.044 4 0.008 2 0.007 4 0.045 4 0.044 8 0.048 8 0.045 3 0.006 8 0.049 4 0.013 3 0.007
MP2=FULL 4 0.069 8 0.072 2 0.042 2 0.036 7 0.451 8 0.045 8 0.046 8 0.044 4 0.044 2 0.003 2 0.005 2 0.011 2 0.007 8 0.047 2 0.007 3 0.004 5 0.044 2 0.007 2 0.005
ROMP2 1 0.022 1 0.051 1 0.051 1 0.042 1 0.018 1 0.018 1 0.019 1 0.009 1 0.009 1 0.010 1 0.007 1 0.014 1 0.011 1 0.017 1 0.012   1 0.022    
MP3         8 0.042   4 0.044       2 0.010 2 0.005 2 0.007 2 0.002 2 0.006        
MP3=FULL   2 0.026 2 0.026 2 0.018 4 0.044 2 0.002 4 0.045 2 0.009 2 0.009 2 0.012 2 0.012 2 0.006 2 0.010 2 0.002 2 0.010   2 0.003 2 0.010  
MP4   2 0.054     7 0.455     4 0.014 2 0.014   2 0.012 2 0.019 2 0.016 2 0.022 6 0.032   2 0.026 2 0.018  
MP4=FULL   2 0.054     2 0.020       2 0.013   2 0.009   2 0.012 2 0.021 2 0.011   2 0.024 2 0.012  
B2PLYP 2 0.016 2 0.039 2 0.039 2 0.029 4 0.007 2 0.010 4 0.008 2 0.003 2 0.003 2 0.004 2 0.002 2 0.007 2 0.004 2 0.009 4 0.031   2 0.012 2 0.006  
B2PLYP=FULL 2 0.016 4 0.042 2 0.039 2 0.029 4 0.031 2 0.010 4 0.032 2 0.003 2 0.003 2 0.003 2 0.001 2 0.006 2 0.003 2 0.009 2 0.004   2 0.011 2 0.004  
B2PLYP=FULLultrafine 2 0.016 2 0.039 2 0.039 2 0.029 2 0.010 2 0.010 2 0.011 2 0.003 2 0.003 2 0.003 2 0.001 2 0.006 2 0.003 2 0.009 2 0.004   2 0.011 2 0.004  
Configuration interaction CID   2 0.027 2 0.027 2 0.019 7 0.446     4 0.008     2 0.011   2 0.008 2 0.002 2 0.007        
CISD   3 0.033 2 0.033 2 0.025 7 0.446 2 0.005   2 0.005     2 0.008   2 0.005 2 0.003 2 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
Quadratic configuration interaction QCISD   8 0.041 2 0.045 2 0.037 7 0.449 3 0.014 4 0.015 8 0.004 4 0.005 2 0.004 2 0.001 2 0.009 2 0.005 6 0.012 3 0.006   2 0.017 2 0.007  
QCISD(T)         8 0.014     4 0.009     2 0.006 2 0.014 2 0.010 2 0.017 2 0.011   2 0.021 2 0.013  
QCISD(T)=FULL         2 0.016   2 0.017       2 0.004   2 0.007 2 0.016 2 0.006 2 0.003 2 0.019 2 0.006 2 0.003
QCISD(TQ)         2 0.013   2 0.014       2 0.003   2 0.007 2 0.013 2 0.007 2 0.002 2 0.017 2 0.009 1 0.002
QCISD(TQ)=FULL         2 0.011   2 0.013       2 0.000   2 0.003 2 0.012 2 0.002 2 0.001 2 0.015 2 0.002 1 0.001
Coupled Cluster CCD   2 0.030 2 0.030 2 0.023 3 0.682 2 0.005 2 0.007 4 0.005 2 0.005 2 0.004 2 0.007 2 0.002 2 0.004 5 0.039 2 0.003   2 0.008 2 0.002  
CCSD         7 0.007     4 0.001   2 0.001 2 0.002 2 0.005 2 0.002 2 0.009 2 0.003 2 0.003 2 0.013 2 0.004 2 0.002
CCSD=FULL         2 0.008         2 0.005 2 0.005 2 0.004 2 0.002 2 0.008 2 0.003 2 0.006 2 0.010 2 0.003 2 0.005
CCSD(T)   1 0.047     7 0.450 8 0.012 3 0.017 4 0.007 3 0.007 2 0.007 3 0.004 2 0.012 2 0.009 2 0.015 3 0.009 2 0.004 2 0.019 2 0.011 2 0.005
CCSD(T)=FULL         2 0.014           2 0.002 2 0.010 2 0.005 2 0.014 2 0.004 2 0.001 2 0.017 2 0.004 2 0.002
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         8 0.040 8 0.048 8 0.045 8 0.051 8 0.042 8 0.042
density functional B1B95         8 0.026 4 0.011        
B3LYP         8 0.029 8 0.013 8 0.026 8 0.007 8 0.026 8 0.026
wB97X-D         2 0.029 2 0.013 2 0.024 2 0.006 2 0.029 2 0.029
Moller Plesset perturbation MP2         8 0.076 8 0.049 8 0.075 8 0.047 8 0.076 8 0.076
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.