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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

MP2/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.9789330     -170.3922052     0.4132722     0.0000000 170.3922052
cm-1   10573.5     10492.9     80.6      
eV -4625.362 1.311 -4624.051 -4636.608 1.301 -4635.307 11.246 0.010 11.256 0.000 4636.608
A scaling factor of 0.9479 was used for the vibrational zero-point energy (VZPE).