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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

HF/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.4430188     -129.7860697     0.3430509     -129.4348688 0.3512009
cm-1   2807.4     3167.7     -360.3      
eV -3522.324 0.348 -3521.976 -3531.659 0.393 -3531.266 9.335 -0.045 9.290 -3522.102 9.557
A scaling factor of 0.8985 was used for the vibrational zero-point energy (VZPE).