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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B1B95/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.3814758     -170.7664514     0.3849756     0.0000000 170.7664514
cm-1   10337.2     10716.7     -379.5      
eV -4636.316 1.282 -4635.034 -4646.791 1.329 -4645.463 10.476 -0.047 10.429 0.000 4646.791
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).