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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

mPW1PW91/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2606844     -94.6192844     0.3586000     0.0000000 94.6192844
cm-1   7696.4     8449.0     -752.6      
eV -2564.964 0.954 -2564.009 -2574.722 1.048 -2573.674 9.758 -0.093 9.665 0.000 2574.722
A scaling factor of 0.9544 was used for the vibrational zero-point energy (VZPE).