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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

PBEPBE/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.2894632     -170.6766885     0.3872253     0.0000000 170.6766885
cm-1   10297.3     10717.1     -419.8      
eV -4633.812 1.277 -4632.535 -4644.349 1.329 -4643.020 10.537 -0.052 10.485 0.000 4644.349
A scaling factor of 0.9935 was used for the vibrational zero-point energy (VZPE).