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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

ROMP2/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9192365     -130.2774614     0.3582249     0.0000000 130.2774614
cm-1   3547.1     3050.2     496.9      
eV -3535.282 0.440 -3534.842 -3545.030 0.378 -3544.652 9.748 0.062 9.809 0.000 3545.030
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).