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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B1B95/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.3804660     -170.7676273     0.3871613     0.0000000 170.7676273
cm-1   10345.7     10715.1     -369.3      
eV -4636.288 1.283 -4635.006 -4646.823 1.328 -4645.495 10.535 -0.046 10.489 0.000 4646.823
A scaling factor of 0.9612 was used for the vibrational zero-point energy (VZPE).