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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

BLYP/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.4078722     -170.7865043     0.3786321     0.0000000 170.7865043
cm-1   10365.8     10721.8     -356.1      
eV -4637.034 1.285 -4635.749 -4647.337 1.329 -4646.008 10.303 -0.044 10.259 0.000 4647.337
A scaling factor of 0.9947 was used for the vibrational zero-point energy (VZPE).