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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

wB97X-D/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1152255     -130.4850341     0.3698086     0.0000000 130.4850341
cm-1   2916.8     2989.4     -72.5      
eV -3540.615 0.362 -3540.254 -3550.678 0.371 -3550.308 10.063 -0.009 10.054 0.000 3550.678
A scaling factor of 0.9552 was used for the vibrational zero-point energy (VZPE).