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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

PBEPBE/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9716968     -130.3359623     0.3642655     0.0000000 130.3359623
cm-1   2854.8     2836.0     18.8      
eV -3536.710 0.354 -3536.356 -3546.622 0.352 -3546.270 9.912 0.002 9.914 0.000 3546.622
A scaling factor of 0.9857 was used for the vibrational zero-point energy (VZPE).