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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

BLYP/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.0486053     -93.3553672     0.3067618     0.0000000 93.3553672
cm-1   7255.3     8169.7     -914.4      
eV -2531.981 0.900 -2531.082 -2540.329 1.013 -2539.316 8.347 -0.113 8.234 0.000 2540.329
A scaling factor of 0.9252 was used for the vibrational zero-point energy (VZPE).