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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP2/CEP-121G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -16.6871029     -17.0382471     0.3511442     0.0000000 17.0382471
cm-1   8053.1     8410.8     -357.7      
eV -454.079 0.998 -453.081 -463.634 1.043 -462.591 9.555 -0.044 9.511 0.000 463.634
A scaling factor of 0.976 was used for the vibrational zero-point energy (VZPE).