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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B1B95/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2476977     -94.6068618     0.3591640     0.0000000 94.6068618
cm-1   7637.9     8433.2     -795.4      
eV -2564.610 0.947 -2563.663 -2574.384 1.046 -2573.338 9.773 -0.099 9.675 0.000 2574.384
A scaling factor of 0.9601 was used for the vibrational zero-point energy (VZPE).