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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCD/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 -129.8445469     -130.2127148     0.3681679     0.0000000 130.2127148
cm-1   3630.4     3002.2     628.1      
eV -3533.250 0.450 -3532.800 -3543.268 0.372 -3542.896 10.018 0.078 10.096 0.000 3543.268
A scaling factor of 0.9472 was used for the vibrational zero-point energy (VZPE).