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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP3=FULL/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 -94.0190738     -94.3862011     0.3671273     0.0000000 94.3862011
cm-1   8267.9     8866.4     -598.6      
eV -2558.389 1.025 -2557.364 -2568.379 1.099 -2567.280 9.990 -0.074 9.916 0.000 2568.379
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).