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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

PBEPBE/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 -129.9955109     -130.3648634     0.3693524     0.0000000 130.3648634
cm-1   2829.3     2862.3     -33.0      
eV -3537.358 0.351 -3537.007 -3547.408 0.355 -3547.053 10.051 -0.004 10.046 0.000 3547.408
A scaling factor of 0.9939 was used for the vibrational zero-point energy (VZPE).