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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

PBEPBE/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -92.9769364     -93.2870936     0.3101572     0.0000000 93.2870936
cm-1   7253.1     8173.4     -920.4      
eV -2530.031 0.899 -2529.132 -2538.471 1.013 -2537.458 8.440 -0.114 8.326 0.000 2538.471
A scaling factor of 0.9136 was used for the vibrational zero-point energy (VZPE).