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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B97D3/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0725053     -130.4383732     0.3658679     0.0000000 130.4383732
cm-1   2875.3     2841.2     34.1      
eV -3539.453 0.356 -3539.096 -3549.409 0.352 -3549.056 9.956 0.004 9.960 0.000 3549.409
A scaling factor of 0.9857 was used for the vibrational zero-point energy (VZPE).