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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

ROHF/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.4762585     -129.8242018     0.3479433     0.0000000 129.8242018
cm-1   3004.1     3197.7     -193.5      
eV -3523.228 0.372 -3522.856 -3532.696 0.396 -3532.300 9.468 -0.024 9.444 0.000 3532.696
A scaling factor of 0.9126 was used for the vibrational zero-point energy (VZPE).