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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B97D3/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.0616931     -93.3755952     0.3139021     0.0000000 93.3755952
cm-1   7939.0     8934.2     -995.2      
eV -2532.337 0.984 -2531.353 -2540.879 1.108 -2539.771 8.542 -0.123 8.418 0.000 2540.879
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).