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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

QCISD/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0227711     -94.3720414     0.3492703     0.0000000 94.3720414
cm-1   7724.9     8460.2     -735.4      
eV -2558.490 0.958 -2557.532 -2567.994 1.049 -2566.945 9.504 -0.091 9.413 0.000 2567.994
A scaling factor of 0.9574 was used for the vibrational zero-point energy (VZPE).