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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCD/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.7933964     -130.1550703     0.3616739     0.0000000 130.1550703
cm-1   3661.6     2985.9     675.7      
eV -3531.858 0.454 -3531.404 -3541.700 0.370 -3541.329 9.842 0.084 9.925 0.000 3541.700
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).