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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

M06-2X/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1011308     -130.4747556     0.3736248     0.0000000 130.4747556
cm-1   3029.5     3171.1     -141.6      
eV -3540.232 0.376 -3539.856 -3550.399 0.393 -3550.005 10.167 -0.018 10.149 0.000 3550.399
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).