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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

M06-2X/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0773078     -130.4521352     0.3748274     0.0000000 130.4521352
cm-1   3080.0     3196.9     -116.8      
eV -3539.584 0.382 -3539.202 -3549.783 0.396 -3549.387 10.200 -0.014 10.185 0.000 3549.783
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).