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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

QCISD/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8436238     -130.2032136     0.3595897     0.0000000 130.2032136
cm-1   2882.2     2954.6     -72.4      
eV -3533.225 0.357 -3532.867 -3543.010 0.366 -3542.643 9.785 -0.009 9.776 0.000 3543.010
A scaling factor of 0.9541 was used for the vibrational zero-point energy (VZPE).