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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

HF/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.7517893     -94.0649199     0.3131306     0.0000000 94.0649199
cm-1   7784.4     8544.4     -760.0      
eV -2551.116 0.965 -2550.151 -2559.637 1.059 -2558.577 8.521 -0.094 8.426 0.000 2559.637
A scaling factor of 0.9086 was used for the vibrational zero-point energy (VZPE).