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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

BLYP/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.3562968     -170.7288083     0.3725116     0.0000000 170.7288083
cm-1   10413.9     10791.9     -378.0      
eV -4635.631 1.291 -4634.339 -4645.767 1.338 -4644.429 10.137 -0.047 10.090 0.000 4645.767
A scaling factor of 0.9924 was used for the vibrational zero-point energy (VZPE).