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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

mPW1PW91/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0792944     -130.4442865     0.3649921     0.0000000 130.4442865
cm-1   2895.6     2945.5     -49.9      
eV -3539.638 0.359 -3539.279 -3549.570 0.365 -3549.204 9.932 -0.006 9.926 0.000 3549.570
A scaling factor of 0.9583 was used for the vibrational zero-point energy (VZPE).