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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

M06-2X/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2490673     -94.6173672     0.3682999     0.0000000 94.6173672
cm-1   7984.0     8836.8     -852.8      
eV -2564.648 0.990 -2563.658 -2574.669 1.096 -2573.574 10.022 -0.106 9.916 0.000 2574.669
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).