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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B97D3/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.3487147     -170.7297547     0.3810400     0.0000000 170.7297547
cm-1   10333.0     10685.1     -352.1      
eV -4635.424 1.281 -4634.143 -4645.793 1.325 -4644.468 10.369 -0.044 10.325 0.000 4645.793
A scaling factor of 0.9828 was used for the vibrational zero-point energy (VZPE).