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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

wB97X-D/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.3857238     -170.7754368     0.3897129     0.0000000 170.7754368
cm-1   10310.9     10729.6     -418.6      
eV -4636.431 1.278 -4635.153 -4647.036 1.330 -4645.706 10.605 -0.052 10.553 0.000 4647.036
A scaling factor of 0.9523 was used for the vibrational zero-point energy (VZPE).