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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

MP2/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9449318     -130.3199761     0.3750443     0.0000000 130.3199761
cm-1   4188.7     2903.1     1285.6      
eV -3535.981 0.519 -3535.462 -3546.187 0.360 -3545.827 10.205 0.159 10.365 0.000 3546.187
A scaling factor of 0.9497 was used for the vibrational zero-point energy (VZPE).