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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B3LYP/SDD

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.4116192     -170.7987248     0.3871056     0.0000000 170.7987248
cm-1   10361.7     10744.3     -382.7      
eV -4637.136 1.285 -4635.851 -4647.670 1.332 -4646.338 10.534 -0.047 10.486 0.000 4647.670
A scaling factor of 0.9613 was used for the vibrational zero-point energy (VZPE).