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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP2/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0691097     -94.4468224     0.3777127     0.0000000 94.4468224
cm-1   7841.5     8386.0     -544.5      
eV -2559.751 0.972 -2558.778 -2570.029 1.040 -2568.989 10.278 -0.068 10.211 0.000 2570.029
A scaling factor of 0.9529 was used for the vibrational zero-point energy (VZPE).