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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

HF/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.3572323     -129.7135046     0.3562723     0.0000000 129.7135046
cm-1   2694.5     3108.1     -413.6      
eV -3519.989 0.334 -3519.655 -3529.684 0.385 -3529.299 9.695 -0.051 9.643 0.000 3529.684
A scaling factor of 0.9029 was used for the vibrational zero-point energy (VZPE).