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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

LSDA/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.4212944     -129.8140385     0.3927441     0.0000000 129.8140385
cm-1   2874.3     2900.0     -25.7      
eV -3521.733 0.356 -3521.376 -3532.420 0.360 -3532.060 10.687 -0.003 10.684 0.000 3532.420
A scaling factor of 0.985 was used for the vibrational zero-point energy (VZPE).