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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B3PW91/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 -130.0701417     -130.4440307     0.3738890     0.0000000 130.4440307
cm-1   2879.8     2955.3     -75.5      
eV -3539.389 0.357 -3539.032 -3549.563 0.366 -3549.196 10.174 -0.009 10.165 0.000 3549.563
A scaling factor of 0.9646 was used for the vibrational zero-point energy (VZPE).