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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP2=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 -93.9958450     -94.3697213     0.3738763     0.0000000 94.3697213
cm-1   8246.8     8784.6     -537.8      
eV -2557.757 1.022 -2556.735 -2567.931 1.089 -2566.842 10.174 -0.067 10.107 0.000 2567.931
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).