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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B3PW91/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0819547     -130.4528464     0.3708918     0.0000000 130.4528464
cm-1   2934.1     2969.5     -35.4      
eV -3539.710 0.364 -3539.346 -3549.802 0.368 -3549.434 10.092 -0.004 10.088 0.000 3549.802
A scaling factor of 0.9627 was used for the vibrational zero-point energy (VZPE).