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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

wB97X-D/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0521679     -130.4245781     0.3724103     0.0000000 130.4245781
cm-1   2935.0     2986.2     -51.3      
eV -3538.899 0.364 -3538.536 -3549.033 0.370 -3548.663 10.134 -0.006 10.127 0.000 3549.033
A scaling factor of 0.9485 was used for the vibrational zero-point energy (VZPE).