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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

HF/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -167.3473189     -167.6272711     0.2799522     0.0000000 167.6272711
cm-1   9294.3     10572.8     -1278.5      
eV -4553.752 1.152 -4552.600 -4561.370 1.311 -4560.059 7.618 -0.159 7.459 0.000 4561.370
A scaling factor of 0.8165 was used for the vibrational zero-point energy (VZPE).