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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B2PLYP/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.3583580     -170.7518198     0.3934618     0.0000000 170.7518198
cm-1   10337.6     10682.5     -344.9      
eV -4635.687 1.282 -4634.405 -4646.393 1.324 -4645.069 10.707 -0.043 10.664 0.000 4646.393
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).