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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

CCSD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.9403615     -170.3212555     0.3808940     0.0000000 170.3212555
cm-1   10276.1     10598.4     -322.3      
eV -4624.312 1.274 -4623.038 -4634.677 1.314 -4633.363 10.365 -0.040 10.325 0.000 4634.677
A scaling factor of 0.9443 was used for the vibrational zero-point energy (VZPE).