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Calculated Electron Affininty for HNO (Nitrosyl hydride)

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Experimental Electron Affinity is 0.338 ± 0.015 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 0.367

Electron Affinities in eV
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF     -0.757           -0.287       -0.159
density functional BLYP     -0.545                    
B3LYP                 0.419        
B3LYPultrafine                       0.687  
M06-2X   -0.515 -0.380         0.407          
PBE1PBE     -0.331                    
HSEh1PBE -0.550   -0.329 0.569             0.014    
TPSSh     -0.327 0.567     -0.417       0.016    
wB97X-D   -0.572 -0.328 0.561   -0.176     0.272 0.475 -0.020 -0.643  
B97D3 -0.664   -0.425 0.552   -0.234   0.494 0.256   -0.046 0.554 0.859
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2     -0.952   -0.898       -0.305        
MP3=FULL     -0.816 0.083                  
MP4                     -0.427    
B2PLYP     -0.576               -0.133    
B2PLYP=FULLultrafine     -0.577             -0.737 -0.140    
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ 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                 -0.362
density functional B3LYP                 0.364
PBEPBE                 0.223
Moller Plesset perturbation MP2                 -0.145
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.