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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

mPW1PW91/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.3474432     -170.7326824     0.3852392     0.0000000 170.7326824
cm-1   10358.2     10745.4     -387.2      
eV -4635.390 1.284 -4634.105 -4645.873 1.332 -4644.540 10.483 -0.048 10.435 0.000 4645.873
A scaling factor of 0.9466 was used for the vibrational zero-point energy (VZPE).