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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B2PLYP=FULLultrafine/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0786568     -130.4441314     0.3654747     0.0000000 130.4441314
cm-1   2859.6     2912.7     -53.1      
eV -3539.620 0.355 -3539.266 -3549.565 0.361 -3549.204 9.945 -0.007 9.938 0.000 3549.565
A scaling factor of 0.9554 was used for the vibrational zero-point energy (VZPE).