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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B97D3/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1905560     -94.5377466     0.3471906     0.0000000 94.5377466
cm-1   7925.1     8565.7     -640.6      
eV -2563.055 0.983 -2562.073 -2572.503 1.062 -2571.441 9.448 -0.079 9.368 0.000 2572.503
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).