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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B2PLYP=FULLultrafine/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0121980     -130.3704967     0.3582987     0.0000000 130.3704967
cm-1   2861.6     2884.0     -22.4      
eV -3537.812 0.355 -3537.457 -3547.562 0.358 -3547.204 9.750 -0.003 9.747 0.000 3547.562
A scaling factor of 0.9582 was used for the vibrational zero-point energy (VZPE).