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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B2PLYP/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.6216508     -93.9600705     0.3384197     0.0000000 93.9600705
cm-1   8028.0     8762.9     -734.9      
eV -2547.575 0.995 -2546.579 -2556.784 1.086 -2555.697 9.209 -0.091 9.118 0.000 2556.784
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).