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Comparison of experiment and theory for aOBO

Species with coordinate aOBO
Species Name
BO2- Boron dioxide anion
BO2 Boron dioxide
BO2+ Boron dioxide cation
The small subscript is the number of angles with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in degrees
Methods with predefined basis sets

rms differences (calculated - experiment) in degrees
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** cc-pVDZ cc-pVTZ aug-cc-pVDZ
hartree fock HF             0.01    
density functional LSDA 0.01     0.01     0.01 0.01  
mPW1PW91         0.01 0.01      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** cc-pVDZ cc-pVTZ aug-cc-pVDZ
Moller Plesset perturbation MP2   0.01 0.01            
MP2=FULL                 0.01
B2PLYP               0.01  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** cc-pVDZ cc-pVTZ aug-cc-pVDZ

rms differences (calculated - experiment) in degrees
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF     0.01      
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.