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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B97D3/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.3824662     -170.7637270     0.3812608     0.0000000 170.7637270
cm-1   10334.2     10705.8     -371.6      
eV -4636.343 1.281 -4635.061 -4646.717 1.327 -4645.390 10.375 -0.046 10.329 0.000 4646.717
A scaling factor of 0.9857 was used for the vibrational zero-point energy (VZPE).