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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

PBEPBE/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9137744     -130.2846098     0.3708354     0.0000000 130.2846098
cm-1   2820.7     2728.0     92.7      
eV -3535.134 0.350 -3534.784 -3545.225 0.338 -3544.886 10.091 0.011 10.102 0.000 3545.225
A scaling factor of 0.9862 was used for the vibrational zero-point energy (VZPE).