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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

MP2/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 -129.8072599     -130.1791538     0.3718938     0.0000000 130.1791538
cm-1   4202.1     2894.3     1307.8      
eV -3532.235 0.521 -3531.714 -3542.355 0.359 -3541.996 10.120 0.162 10.282 0.000 3542.355
A scaling factor of 0.959 was used for the vibrational zero-point energy (VZPE).