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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B3LYP/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1530656     -130.5277778     0.3747122     0.0000000 130.5277778
cm-1   2960.0     3042.3     -82.3      
eV -3541.645 0.367 -3541.278 -3551.841 0.377 -3551.464 10.196 -0.010 10.186 0.000 3551.841
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).