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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

wB97X-D/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0681025     -130.4353039     0.3672014     0.0000000 130.4353039
cm-1   3064.3     3127.1     -62.7      
eV -3539.333 0.380 -3538.953 -3549.325 0.388 -3548.937 9.992 -0.008 9.984 0.000 3549.325
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).