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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B2PLYP=FULLultrafine/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 -94.2341077     -94.5988247     0.3647170     0.0000000 94.5988247
cm-1   7642.0     8431.3     -789.3      
eV -2564.240 0.947 -2563.293 -2574.165 1.045 -2573.120 9.924 -0.098 9.827 0.000 2574.165
A scaling factor of 0.9591 was used for the vibrational zero-point energy (VZPE).