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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

wB97X-D/CEP-121G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -25.9424840     -26.3267914     0.3843073     0.0000000 26.3267914
cm-1   3007.8     3046.4     -38.6      
eV -705.931 0.373 -705.558 -716.388 0.378 -716.011 10.458 -0.005 10.453 0.000 716.388
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).