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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

CCSD(T)/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.9622043     -170.3452809     0.3830766     -169.9566417 0.3886392
cm-1   10395.9     10649.7     -253.7      
eV -4624.907 1.289 -4623.618 -4635.331 1.320 -4634.010 10.424 -0.031 10.393 -4624.755 10.575
A scaling factor of 0.9621 was used for the vibrational zero-point energy (VZPE).