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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

wB97X-D/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2396241     -94.6029043     0.3632802     0.0000000 94.6029043
cm-1   7681.0     8447.0     -766.1      
eV -2564.391 0.952 -2563.438 -2574.276 1.047 -2573.229 9.885 -0.095 9.790 0.000 2574.276
A scaling factor of 0.9523 was used for the vibrational zero-point energy (VZPE).