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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B1B95/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 -130.0827265     -130.4523915     0.3696650     0.0000000 130.4523915
cm-1   2883.7     2975.9     -92.2      
eV -3539.731 0.358 -3539.373 -3549.790 0.369 -3549.421 10.059 -0.011 10.048 0.000 3549.790
A scaling factor of 0.9579 was used for the vibrational zero-point energy (VZPE).