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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

QCISD/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.3922846     -93.7161947     0.3239102     0.0000000 93.7161947
cm-1   7731.5     8389.6     -658.1      
eV -2541.333 0.959 -2540.375 -2550.147 1.040 -2549.107 8.814 -0.082 8.732 0.000 2550.147
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).