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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

QCISD(T)/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.9993895     -94.3468925     0.3475030     0.0000000 94.3468925
cm-1   7728.8     8415.5     -686.7      
eV -2557.853 0.958 -2556.895 -2567.310 1.043 -2566.266 9.456 -0.085 9.371 0.000 2567.310
A scaling factor of 0.9593 was used for the vibrational zero-point energy (VZPE).