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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

TPSSh/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 -130.1074784     -130.4792715     0.3717931     0.0000000 130.4792715
cm-1   2869.6     2921.9     -52.3      
eV -3540.405 0.356 -3540.049 -3550.522 0.362 -3550.159 10.117 -0.006 10.111 0.000 3550.522
A scaling factor of 0.9625 was used for the vibrational zero-point energy (VZPE).