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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B3LYPultrafine/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.3041258     -94.6675324     0.3634067     0.0000000 94.6675324
cm-1   7611.9     8430.1     -818.2      
eV -2566.146 0.944 -2565.202 -2576.035 1.045 -2574.989 9.889 -0.101 9.787 0.000 2576.035
A scaling factor of 0.9634 was used for the vibrational zero-point energy (VZPE).