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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B97D3/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2332110     -94.5913816     0.3581707     0.0000000 94.5913816
cm-1   7806.2     8555.7     -749.5      
eV -2564.216 0.968 -2563.248 -2573.962 1.061 -2572.902 9.746 -0.093 9.653 0.000 2573.962
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).