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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B3LYP/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.5130394     -170.9028996     0.3898602     0.0000000 170.9028996
cm-1   10332.0     10719.1     -387.1      
eV -4639.896 1.281 -4638.615 -4650.504 1.329 -4649.175 10.609 -0.048 10.561 0.000 4650.504
A scaling factor of 0.9626 was used for the vibrational zero-point energy (VZPE).