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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

PBEPBE/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -128.2709474     -128.5802387     0.3092913     0.0000000 128.5802387
cm-1   2441.5     2631.0     -189.4      
eV -3490.430 0.303 -3490.127 -3498.846 0.326 -3498.520 8.416 -0.023 8.393 0.000 3498.846
A scaling factor of 0.9136 was used for the vibrational zero-point energy (VZPE).