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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B2PLYP=FULLultrafine/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 -130.0824473     -130.4516338     0.3691865     0.0000000 130.4516338
cm-1   2866.1     2926.5     -60.4      
eV -3539.723 0.355 -3539.368 -3549.769 0.363 -3549.407 10.046 -0.007 10.039 0.000 3549.769
A scaling factor of 0.9591 was used for the vibrational zero-point energy (VZPE).