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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCD/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9064219     -130.2789679     0.3725460     0.0000000 130.2789679
cm-1   3838.8     3161.8     677.0      
eV -3534.934 0.476 -3534.458 -3545.071 0.392 -3544.679 10.137 0.084 10.221 0.000 3545.071
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).