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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

LSDA/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.3543395     -129.7451719     0.3908324     0.0000000 129.7451719
cm-1   2835.5     2742.7     92.8      
eV -3519.911 0.352 -3519.559 -3530.546 0.340 -3530.206 10.635 0.012 10.647 0.000 3530.546
A scaling factor of 0.9797 was used for the vibrational zero-point energy (VZPE).