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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B97D3/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -128.3597124     -128.6764333     0.3167210     0.0000000 128.6764333
cm-1   2659.9     2862.1     -202.2      
eV -3492.845 0.330 -3492.516 -3501.464 0.355 -3501.109 8.618 -0.025 8.593 0.000 3501.464
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).