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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

M06-2X/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.2834649     -129.6618940     0.3784292     0.0000000 129.6618940
cm-1   2712.4     2807.6     -95.2      
eV -3517.982 0.336 -3517.646 -3528.280 0.348 -3527.931 10.298 -0.012 10.286 0.000 3528.280
A scaling factor of 0.9587 was used for the vibrational zero-point energy (VZPE).