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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

HSEh1PBE/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.3076885     -170.6958400     0.3881515     0.0000000 170.6958400
cm-1   10335.9     10749.3     -413.4      
eV -4634.308 1.281 -4633.026 -4644.870 1.333 -4643.537 10.562 -0.051 10.511 0.000 4644.870
A scaling factor of 0.9611 was used for the vibrational zero-point energy (VZPE).