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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

MP2=FULL/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 -169.9384097     -170.3507597     0.4123500     0.0000000 170.3507597
cm-1   10617.6     10515.0     102.6      
eV -4624.259 1.316 -4622.943 -4635.480 1.304 -4634.176 11.221 0.013 11.233 0.000 4635.480
A scaling factor of 0.9392 was used for the vibrational zero-point energy (VZPE).