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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

TPSSh/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1430166     -130.5089442     0.3659276     0.0000000 130.5089442
cm-1   2967.0     3007.5     -40.5      
eV -3541.372 0.368 -3541.004 -3551.329 0.373 -3550.956 9.957 -0.005 9.952 0.000 3551.329
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).