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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 -129.9735684     -130.3406709     0.3671025     0.0000000 130.3406709
cm-1   2916.4     2959.8     -43.5      
eV -3536.761 0.362 -3536.399 -3546.750 0.367 -3546.383 9.989 -0.005 9.984 0.000 3546.750
A scaling factor of 0.9543 was used for the vibrational zero-point energy (VZPE).