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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

mPW1PW91/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2497731     -94.6055073     0.3557343     0.0000000 94.6055073
cm-1   7645.0     8420.4     -775.3      
eV -2564.667 0.948 -2563.719 -2574.347 1.044 -2573.303 9.680 -0.096 9.584 0.000 2574.347
A scaling factor of 0.9583 was used for the vibrational zero-point energy (VZPE).