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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B3LYP/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1199810     -130.4966934     0.3767124     0.0000000 130.4966934
cm-1   2867.0     2949.5     -82.5      
eV -3540.745 0.355 -3540.389 -3550.996 0.366 -3550.630 10.251 -0.010 10.241 0.000 3550.996
A scaling factor of 0.9704 was used for the vibrational zero-point energy (VZPE).