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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

HF/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -128.6870039     -129.0382903     0.3512864     -128.6800741 0.3582162
cm-1   2473.1     2955.6     -482.5      
eV -3501.751 0.307 -3501.445 -3511.310 0.366 -3510.944 9.559 -0.060 9.499 -3501.563 9.748
A scaling factor of 0.9056 was used for the vibrational zero-point energy (VZPE).