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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

QCISD(T)/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8160114     -130.1718242     0.3558127     0.0000000 130.1718242
cm-1   2856.2     2848.3     7.9      
eV -3532.473 0.354 -3532.119 -3542.155 0.353 -3541.802 9.682 0.001 9.683 0.000 3542.155
A scaling factor of 0.9531 was used for the vibrational zero-point energy (VZPE).