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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

PBEPBE/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9886752     -130.3475418     0.3588666     0.0000000 130.3475418
cm-1   2827.5     2799.6     27.9      
eV -3537.172 0.351 -3536.821 -3546.937 0.347 -3546.590 9.765 0.003 9.769 0.000 3546.937
A scaling factor of 0.9942 was used for the vibrational zero-point energy (VZPE).