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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

PBE1PBE/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -92.9921026     -93.3007215     0.3086189     0.0000000 93.3007215
cm-1   7316.5     8246.8     -930.3      
eV -2530.444 0.907 -2529.537 -2538.842 1.022 -2537.819 8.398 -0.115 8.283 0.000 2538.842
A scaling factor of 0.8821 was used for the vibrational zero-point energy (VZPE).