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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B3LYP/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2897807     -94.6516578     0.3618771     0.0000000 94.6516578
cm-1   7683.2     8464.8     -781.6      
eV -2565.755 0.953 -2564.803 -2575.603 1.050 -2574.553 9.847 -0.097 9.750 0.000 2575.603
A scaling factor of 0.9663 was used for the vibrational zero-point energy (VZPE).