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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

QCISD(T)/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 -129.9376948     -130.3103389     0.3726441     0.0000000 130.3103389
cm-1   2881.7     2925.6     -43.9      
eV -3535.784 0.357 -3535.427 -3545.925 0.363 -3545.562 10.140 -0.005 10.135 0.000 3545.925
A scaling factor of 0.9668 was used for the vibrational zero-point energy (VZPE).