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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

wB97X-D/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 -94.2452469     -94.6093799     0.3641329     0.0000000 94.6093799
cm-1   7989.5     8817.6     -828.1      
eV -2564.544 0.991 -2563.553 -2574.452 1.093 -2573.359 9.909 -0.103 9.806 0.000 2574.452
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).