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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

QCISD(T)/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9389720     -130.3115289     0.3725569     0.0000000 130.3115289
cm-1   2979.1     3025.7     -46.6      
eV -3535.819 0.369 -3535.450 -3545.957 0.375 -3545.582 10.138 -0.006 10.132 0.000 3545.957
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).