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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

PBEPBE/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9859808     -130.3460523     0.3600715     0.0000000 130.3460523
cm-1   2845.3     2840.4     5.0      
eV -3537.098 0.353 -3536.746 -3546.896 0.352 -3546.544 9.798 0.001 9.799 0.000 3546.896
A scaling factor of 0.9897 was used for the vibrational zero-point energy (VZPE).