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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B97D3/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.4013819     -169.7806603     0.3792784     0.0000000 169.7806603
cm-1   10463.8     10853.1     -389.3      
eV -4609.646 1.297 -4608.349 -4619.967 1.346 -4618.621 10.321 -0.048 10.272 0.000 4619.967
A scaling factor of 0.983 was used for the vibrational zero-point energy (VZPE).