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Calculated Electron Affininty for NO3 (Nitrogen trioxide)

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Experimental Electron Affinity is 3.937 ± 0.014 eV
Please note! These calculated electron affinity energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
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Electron Affinities in eV
Methods with predefined basis sets
composite G4 3.862

Electron Affinities in eV
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-31G(2df,p) TZVP cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF           4.465     2.905       2.881
density functional LSDA -1.764     3.749 3.298   3.576         3.733  
BLYP         2.494                
B3LYP               3.043 3.776        
B3LYPultrafine                   3.494 3.867    
M06-2X     3.294   3.715                
PBEPBEultrafine         2.586                
HSEh1PBE   2.854                      
TPSSh         2.934 3.652   2.829   3.226      
wB97X-D     3.036                    
B97D3   2.332                      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-31G(2df,p) TZVP cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2         3.589   3.638   4.078 3.371      
MP3=FULL         3.455                
B2PLYP=FULLultrafine         10.376                
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-31G(2df,p) TZVP cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD         3.289                
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-31G(2df,p) TZVP cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF                 2.806
density functional B3LYP                 3.688
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.