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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP3/6-311+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 -94.0819331     -94.4502337     0.3683006     0.0000000 94.4502337
cm-1   8283.9     8929.5     -645.6      
eV -2560.100 1.027 -2559.073 -2570.122 1.107 -2569.014 10.022 -0.080 9.942 0.000 2570.122
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).