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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

MP3/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.9205249     -170.3095839     0.3890590     0.0000000 170.3095839
cm-1   10550.4     10663.5     -113.1      
eV -4623.773 1.308 -4622.465 -4634.359 1.322 -4633.037 10.587 -0.014 10.573 0.000 4634.359
A scaling factor of 0.9386 was used for the vibrational zero-point energy (VZPE).