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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

QCISD/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 -94.0156041     -94.3705214     0.3549173     0.0000000 94.3705214
cm-1   7750.1     8453.0     -702.9      
eV -2558.295 0.961 -2557.334 -2567.952 1.048 -2566.904 9.658 -0.087 9.571 0.000 2567.952
A scaling factor of 0.9454 was used for the vibrational zero-point energy (VZPE).