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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 -129.9699068     -130.3380581     0.3681513     0.0000000 130.3380581
cm-1   2914.2     2960.7     -46.5      
eV -3536.661 0.361 -3536.300 -3546.679 0.367 -3546.312 10.018 -0.006 10.012 0.000 3546.679
A scaling factor of 0.951 was used for the vibrational zero-point energy (VZPE).