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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCSD(T)/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9300612     -130.2984558     0.3683947     -129.9148863 0.3835696
cm-1   2944.2     2959.6     -15.4      
eV -3535.577 0.365 -3535.212 -3545.601 0.367 -3545.234 10.025 -0.002 10.023 -3535.164 10.437
A scaling factor of 0.9748 was used for the vibrational zero-point energy (VZPE).