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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B97D3/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.3954488     -170.7785606     0.3831118     0.0000000 170.7785606
cm-1   10337.3     10717.9     -380.6      
eV -4636.696 1.282 -4635.414 -4647.121 1.329 -4645.792 10.425 -0.047 10.378 0.000 4647.121
A scaling factor of 0.9856 was used for the vibrational zero-point energy (VZPE).