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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

QCISD(T)=FULL/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9690042     -130.3406479     0.3716437     0.0000000 130.3406479
cm-1   3015.1     3057.5     -42.4      
eV -3536.636 0.374 -3536.263 -3546.749 0.379 -3546.370 10.113 -0.005 10.108 0.000 3546.749
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).