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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

PBEPBE/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.2501778     -170.6356238     0.3854460     0.0000000 170.6356238
cm-1   10304.5     10709.8     -405.2      
eV -4632.743 1.278 -4631.465 -4643.231 1.328 -4641.904 10.489 -0.050 10.438 0.000 4643.231
A scaling factor of 0.9939 was used for the vibrational zero-point energy (VZPE).