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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

CBS-Q

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.1371160     -170.5377030     0.4005870     0.0000000 170.5377030
cm-1   11405.4     12004.2     -598.8      
eV -4629.666 1.414 -4628.252 -4640.567 1.488 -4639.079 10.901 -0.074 10.826 0.000 4640.567
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).