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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B3PW91/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2368345     -94.5948300     0.3579955     0.0000000 94.5948300
cm-1   7675.7     8433.7     -758.0      
eV -2564.315 0.952 -2563.363 -2574.056 1.046 -2573.011 9.742 -0.094 9.648 0.000 2574.056
A scaling factor of 0.9584 was used for the vibrational zero-point energy (VZPE).