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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

M06-2X/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2487547     -94.6152965     0.3665418     0.0000000 94.6152965
cm-1   7581.1     8392.4     -811.3      
eV -2564.639 0.940 -2563.699 -2574.613 1.041 -2573.573 9.974 -0.101 9.874 0.000 2574.613
A scaling factor of 0.9462 was used for the vibrational zero-point energy (VZPE).