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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CID/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.5797823     -129.9419753     0.3621930     0.0000000 129.9419753
cm-1   3080.4     2898.5     181.9      
eV -3526.045 0.382 -3525.663 -3535.901 0.359 -3535.542 9.856 0.023 9.878 0.000 3535.901
A scaling factor of 0.9352 was used for the vibrational zero-point energy (VZPE).