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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

M06-2X/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.4244091     -170.8218696     0.3974605     0.0000000 170.8218696
cm-1   10311.4     10685.0     -373.6      
eV -4637.484 1.278 -4636.206 -4648.299 1.325 -4646.975 10.815 -0.046 10.769 0.000 4648.299
A scaling factor of 0.9557 was used for the vibrational zero-point energy (VZPE).