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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

LSDA/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -128.6827611     -129.0644640     0.3817029     0.0000000 129.0644640
cm-1   2652.5     2570.8     81.7      
eV -3501.636 0.329 -3501.307 -3512.023 0.319 -3511.704 10.387 0.010 10.397 0.000 3512.023
A scaling factor of 0.9836 was used for the vibrational zero-point energy (VZPE).