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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B3LYPultrafine/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.3073636     -94.6721246     0.3647610     0.0000000 94.6721246
cm-1   7885.2     8728.0     -842.8      
eV -2566.234 0.978 -2565.256 -2576.160 1.082 -2575.077 9.926 -0.104 9.821 0.000 2576.160
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).