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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

MP2=FULL/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8141273     -130.1856275     0.3715002     0.0000000 130.1856275
cm-1   4418.1     3020.4     1397.7      
eV -3532.422 0.548 -3531.874 -3542.531 0.374 -3542.157 10.109 0.173 10.282 0.000 3542.531
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).