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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

TPSSh/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0417922     -130.4170954     0.3753031     0.0000000 130.4170954
cm-1   2848.5     2799.1     49.4      
eV -3538.617 0.353 -3538.264 -3548.830 0.347 -3548.483 10.213 0.006 10.219 0.000 3548.830
A scaling factor of 0.9621 was used for the vibrational zero-point energy (VZPE).