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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

mPW1PW91/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2166804     -94.5646129     0.3479325     0.0000000 94.5646129
cm-1   7750.9     8406.2     -655.3      
eV -2563.766 0.961 -2562.805 -2573.234 1.042 -2572.192 9.468 -0.081 9.386 0.000 2573.234
A scaling factor of 0.9466 was used for the vibrational zero-point energy (VZPE).