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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B3LYP/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.3138996     -94.6786888     0.3647892     0.0000000 94.6786888
cm-1   7645.2     8458.7     -813.5      
eV -2566.412 0.948 -2565.464 -2576.338 1.049 -2575.289 9.926 -0.101 9.826 0.000 2576.338
A scaling factor of 0.9689 was used for the vibrational zero-point energy (VZPE).