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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

mPW1PW91/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1225473     -130.4916776     0.3691303     0.0000000 130.4916776
cm-1   3027.0     3107.2     -80.2      
eV -3540.815 0.375 -3540.439 -3550.859 0.385 -3550.474 10.045 -0.010 10.035 0.000 3550.859
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).