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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B1B95/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2576033     -94.6178507     0.3602474     0.0000000 94.6178507
cm-1   7940.1     8798.9     -858.8      
eV -2564.880 0.984 -2563.895 -2574.683 1.091 -2573.592 9.803 -0.106 9.696 0.000 2574.683
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).