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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B1B95/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0606089     -130.4242528     0.3636439     0.0000000 130.4242528
cm-1   2915.8     2979.4     -63.6      
eV -3539.129 0.362 -3538.768 -3549.024 0.369 -3548.655 9.895 -0.008 9.887 0.000 3549.024
A scaling factor of 0.9548 was used for the vibrational zero-point energy (VZPE).