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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

HSEh1PBE/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.6440749     -93.9877312     0.3436562     0.0000000 93.9877312
cm-1   7684.6     8417.0     -732.3      
eV -2548.185 0.953 -2547.232 -2557.536 1.044 -2556.493 9.351 -0.091 9.261 0.000 2557.536
A scaling factor of 0.9599 was used for the vibrational zero-point energy (VZPE).