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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

BLYP/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.4605443     -169.8335973     0.3730530     0.0000000 169.8335973
cm-1   10495.3     10885.0     -389.7      
eV -4611.256 1.301 -4609.955 -4621.407 1.350 -4620.058 10.151 -0.048 10.103 0.000 4621.407
A scaling factor of 0.9935 was used for the vibrational zero-point energy (VZPE).