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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCD/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.3809428     -93.7128248     0.3318820     0.0000000 93.7128248
cm-1   7877.7     8332.6     -454.9      
eV -2541.025 0.977 -2540.048 -2550.056 1.033 -2549.023 9.031 -0.056 8.975 0.000 2550.056
A scaling factor of 0.9565 was used for the vibrational zero-point energy (VZPE).