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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

MP2/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.0653046     -170.4862902     0.4209855     0.0000000 170.4862902
cm-1   10557.0     10555.1     2.0      
eV -4627.712 1.309 -4626.403 -4639.168 1.309 -4637.859 11.456 0.000 11.456 0.000 4639.168
A scaling factor of 0.9515 was used for the vibrational zero-point energy (VZPE).