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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

PBE1PBE/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8926237     -130.2689960     0.3763722     0.0000000 130.2689960
cm-1   2903.9     2885.8     18.1      
eV -3534.558 0.360 -3534.198 -3544.800 0.358 -3544.442 10.242 0.002 10.244 0.000 3544.800
A scaling factor of 0.9559 was used for the vibrational zero-point energy (VZPE).