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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B3LYP/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.4651477     -170.8534319     0.3882842     0.0000000 170.8534319
cm-1   10382.7     10765.3     -382.6      
eV -4638.593 1.287 -4637.305 -4649.158 1.335 -4647.824 10.566 -0.047 10.518 0.000 4649.158
A scaling factor of 0.9704 was used for the vibrational zero-point energy (VZPE).