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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

QCISD/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.6064216     -129.9665351     0.3601135     0.0000000 129.9665351
cm-1   2805.7     2788.9     16.8      
eV -3526.770 0.348 -3526.422 -3536.569 0.346 -3536.223 9.799 0.002 9.801 0.000 3536.569
A scaling factor of 0.9636 was used for the vibrational zero-point energy (VZPE).