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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

PBEPBE/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.1906386     -170.5710382     0.3803996     0.0000000 170.5710382
cm-1   10371.0     10772.0     -401.1      
eV -4631.123 1.286 -4629.837 -4641.474 1.336 -4640.138 10.351 -0.050 10.301 0.000 4641.474
A scaling factor of 0.9862 was used for the vibrational zero-point energy (VZPE).