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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

BLYP/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 -130.1142298     -130.4839838     0.3697540     0.0000000 130.4839838
cm-1   2795.8     2839.1     -43.3      
eV -3540.588 0.347 -3540.242 -3550.650 0.352 -3550.298 10.062 -0.005 10.056 0.000 3550.650
A scaling factor of 0.9981 was used for the vibrational zero-point energy (VZPE).