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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

HSEh1PBE/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9755894     -130.3484013     0.3728119     0.0000000 130.3484013
cm-1   2913.2     2985.7     -72.6      
eV -3536.816 0.361 -3536.454 -3546.960 0.370 -3546.590 10.145 -0.009 10.136 0.000 3546.960
A scaling factor of 0.9548 was used for the vibrational zero-point energy (VZPE).