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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

M06-2X/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2520775     -94.6189649     0.3668875     0.0000000 94.6189649
cm-1   7630.1     8446.4     -816.4      
eV -2564.729 0.946 -2563.783 -2574.713 1.047 -2573.666 9.984 -0.101 9.882 0.000 2574.713
A scaling factor of 0.9551 was used for the vibrational zero-point energy (VZPE).