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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

HSEh1PBE/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0062441     -130.3736635     0.3674194     0.0000000 130.3736635
cm-1   2949.5     2994.5     -45.0      
eV -3537.650 0.366 -3537.284 -3547.648 0.371 -3547.277 9.998 -0.006 9.992 0.000 3547.648
A scaling factor of 0.9596 was used for the vibrational zero-point energy (VZPE).