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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

HSEh1PBE/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9044102     -130.2806858     0.3762756     0.0000000 130.2806858
cm-1   2903.1     2882.1     21.0      
eV -3534.879 0.360 -3534.519 -3545.118 0.357 -3544.760 10.239 0.003 10.242 0.000 3545.118
A scaling factor of 0.9566 was used for the vibrational zero-point energy (VZPE).