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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 3 0.060
PM6 4 0.048
composite G2 7 0.054
G3 7 0.054
G3B3 4 0.003
G3MP2 3 0.058
G4 4 0.027
CBS-Q 7 0.055

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
hartree fock HF 2 0.014 7 0.045 7 0.045 7 0.048 8 0.051 7 0.054 7 0.054 7 0.055 7 0.055 7 0.055 7 0.056 4 0.052 7 0.054 7 0.055 7 0.056 7 0.133 7 0.055 3 0.024
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   6 0.025 6 0.026   2 0.019 2 0.023  
density functional LSDA 4 0.022 7 0.027 7 0.027 4 0.019 4 0.005 7 0.005 7 0.005 4 0.004 7 0.004 7 0.004     7 0.004 7 0.002   7 0.004    
SVWN   4 0.027     2 0.007   4 0.006         4 0.003            
BLYP 2 0.032 7 0.038 7 0.038 7 0.030 11 0.361 5 0.015 9 0.015 7 0.008 7 0.008 7 0.009     7 0.013 7 0.010   7 0.015    
B1B95 7 0.017 7 0.024 7 0.024 7 0.015 7 0.003 7 0.003 7 0.003 7 0.006 7 0.006 7 0.005     7 0.003 7 0.006   7 0.003    
B3LYP 7 0.019 7 0.026 7 0.026 7 0.017 7 0.003 7 0.003 7 0.004 7 0.004 3 0.005 7 0.004 7 0.005 4 0.002 7 0.447 7 0.002 2 0.004 7 0.003 7 0.002 3 0.004
B3LYPultrafine         7 0.003                       4 0.028  
B3PW91 1 0.015 7 0.026 7 0.026 7 0.017 7 0.446 7 0.003 7 0.003 7 0.004 3 0.005 7 0.004     7 0.003 7 0.003   7 0.003    
mPW1PW91 6 0.016 7 0.024 3 0.023 7 0.015 7 0.003 7 0.003 7 0.003 7 0.007 7 0.007 7 0.006     7 0.003 7 0.005   7 0.002    
M06-2X     4 0.036   4 0.003                          
PBEPBE 1 0.030 7 0.038     7 0.014 7 0.014 7 0.014 7 0.008 7 0.008 7 0.009 7 0.007   7 0.013 7 0.010     4 0.010  
PBEPBEultrafine         7 0.014                          
PBE1PBE         4 0.003                          
HSEh1PBE   4 0.025     4 0.003   4 0.003             4 0.004        
TPSSh         4 0.027   4 0.027     4 0.027       4 0.027        
wB97X-D     4 0.037   4 0.030   4 0.030   4 0.031     4 0.031 4 0.030 4 0.031     4 0.031  
B97D3   4 0.040     4 0.026       4 0.025               4 0.026  
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
Moller Plesset perturbation MP2 1 0.004 7 0.075 7 0.075 7 0.074 11 0.048 7 0.049 7 0.049 11 0.046 7 0.047 3 0.007   4 0.045 7 0.050 7 0.048 1 0.003 7 0.052 3 0.012 1 0.004
MP2=FULL 3 0.078 7 0.075     7 0.451 7 0.048 7 0.048 7 0.047 3 0.050       7 0.050   1 0.000 4 0.600    
MP3         7 0.045   4 0.044                      
MP3=FULL         4 0.044   4 0.045                      
MP4         7 0.455     3 0.013           4 0.038        
B2PLYP         4 0.007   3 0.007             4 0.031        
B2PLYP=FULL   3 0.045     3 0.036   3 0.036                      
Configuration interaction CID         7 0.446     3 0.009                    
CISD   1 0.033     7 0.446 1 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
Quadratic configuration interaction QCISD   7 0.041     7 0.449 1 0.014 3 0.015 7 0.003 2 0.005       5 0.012 2 0.005        
QCISD(T)         7 0.014     3 0.009                    
Coupled Cluster CCD         3 0.682     3 0.005         4 0.595          
CCSD         7 0.448     3 0.001                    
CCSD(T)   1 0.047     7 0.450 7 0.012 1 0.016 3 0.007 1 0.007   2 0.004     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 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)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 7 0.043 7 0.052 7 0.048 7 0.054 7 0.044 7 0.045
density functional B1B95 7 0.025 4 0.011        
B3LYP 7 0.028 7 0.013 7 0.026 7 0.007 7 0.026 7 0.026
Moller Plesset perturbation MP2 7 0.079 7 0.051 7 0.079 7 0.050 7 0.079 7 0.079
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.