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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

QCISD/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.9653713     -170.3470248     0.3816536     0.0000000 170.3470248
cm-1   10303.5     10629.6     -326.1      
eV -4624.993 1.277 -4623.715 -4635.378 1.318 -4634.060 10.385 -0.040 10.345 0.000 4635.378
A scaling factor of 0.9414 was used for the vibrational zero-point energy (VZPE).