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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

HF/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.6815643     -93.9814539     0.2998895     0.0000000 93.9814539
cm-1   7843.4     8564.8     -721.5      
eV -2549.205 0.972 -2548.233 -2557.365 1.062 -2556.304 8.160 -0.089 8.071 0.000 2557.365
A scaling factor of 0.9029 was used for the vibrational zero-point energy (VZPE).