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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

wB97X-D/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1106500     -130.4811312     0.3704813     0.0000000 130.4811312
cm-1   2915.3     2988.9     -73.6      
eV -3540.491 0.361 -3540.129 -3550.572 0.371 -3550.202 10.081 -0.009 10.072 0.000 3550.572
A scaling factor of 0.9566 was used for the vibrational zero-point energy (VZPE).