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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B3PW91/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.3852943     -170.7712835     0.3859892     0.0000000 170.7712835
cm-1   10328.3     10729.2     -401.0      
eV -4636.420 1.281 -4635.139 -4646.923 1.330 -4645.593 10.503 -0.050 10.454 0.000 4646.923
A scaling factor of 0.965 was used for the vibrational zero-point energy (VZPE).