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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

M06-2X/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 -94.2529559     -94.6213610     0.3684050     0.0000000 94.6213610
cm-1   7979.8     8833.7     -853.8      
eV -2564.753 0.989 -2563.764 -2574.778 1.095 -2573.683 10.025 -0.106 9.919 0.000 2574.778
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).