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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B1B95/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.0566437     -93.3679071     0.3112634     0.0000000 93.3679071
cm-1   7265.6     8174.7     -909.1      
eV -2532.200 0.901 -2531.299 -2540.670 1.014 -2539.656 8.470 -0.113 8.357 0.000 2540.670
A scaling factor of 0.883 was used for the vibrational zero-point energy (VZPE).