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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

BLYP/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.7212080     -94.0598484     0.3386404     0.0000000 94.0598484
cm-1   7613.1     8344.4     -731.4      
eV -2550.284 0.944 -2549.340 -2559.499 1.035 -2558.464 9.215 -0.091 9.124 0.000 2559.499
A scaling factor of 0.9945 was used for the vibrational zero-point energy (VZPE).