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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

mPW1PW91/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2545896     -94.6169216     0.3623320     0.0000000 94.6169216
cm-1   7984.3     8801.6     -817.3      
eV -2564.798 0.990 -2563.808 -2574.657 1.091 -2573.566 9.860 -0.101 9.758 0.000 2574.657
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).