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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

QCISD(T)/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9312201     -130.2990208     0.3678007     0.0000000 130.2990208
cm-1   2837.9     2872.0     -34.1      
eV -3535.608 0.352 -3535.256 -3545.617 0.356 -3545.261 10.008 -0.004 10.004 0.000 3545.617
A scaling factor of 0.9486 was used for the vibrational zero-point energy (VZPE).