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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B1B95/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 -170.3865145     -170.7739425     0.3874280     0.0000000 170.7739425
cm-1   10313.1     10718.4     -405.3      
eV -4636.453 1.279 -4635.174 -4646.995 1.329 -4645.666 10.542 -0.050 10.492 0.000 4646.995
A scaling factor of 0.9579 was used for the vibrational zero-point energy (VZPE).