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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

wB97X-D/LANL2DZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2220413     -94.5726530     0.3506117     0.0000000 94.5726530
cm-1   8157.7     8882.1     -724.4      
eV -2563.912 1.011 -2562.901 -2573.453 1.101 -2572.352 9.541 -0.090 9.451 0.000 2573.453
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).