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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CID/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.7718179     -130.1287606     0.3569428     0.0000000 130.1287606
cm-1   3469.5     2982.3     487.2      
eV -3531.271 0.430 -3530.841 -3540.984 0.370 -3540.614 9.713 0.060 9.773 0.000 3540.984
A scaling factor of 0.924 was used for the vibrational zero-point energy (VZPE).