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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

HF/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -92.5763413     -92.8230431     0.2467018     0.0000000 92.8230431
cm-1   7069.2     8289.7     -1220.5      
eV -2519.130 0.876 -2518.254 -2525.843 1.028 -2524.816 6.713 -0.151 6.562 0.000 2525.843
A scaling factor of 0.8165 was used for the vibrational zero-point energy (VZPE).