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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

M06-2X/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2355647     -94.6014634     0.3658988     0.0000000 94.6014634
cm-1   8067.8     8893.7     -825.9      
eV -2564.280 1.000 -2563.280 -2574.237 1.103 -2573.134 9.957 -0.102 9.854 0.000 2574.237
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).