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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

QCISD/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9131799     -130.2800355     0.3668556     0.0000000 130.2800355
cm-1   2882.4     2964.3     -81.9      
eV -3535.117 0.357 -3534.760 -3545.100 0.368 -3544.733 9.983 -0.010 9.972 0.000 3545.100
A scaling factor of 0.9555 was used for the vibrational zero-point energy (VZPE).