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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B1B95/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.4071294     -170.7978814     0.3907520     0.0000000 170.7978814
cm-1   10363.8     10719.4     -355.6      
eV -4637.014 1.285 -4635.729 -4647.647 1.329 -4646.318 10.633 -0.044 10.589 0.000 4647.647
A scaling factor of 0.9601 was used for the vibrational zero-point energy (VZPE).