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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B2PLYP=FULLultrafine/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1766100     -94.5324461     0.3558361     0.0000000 94.5324461
cm-1   7636.4     8401.2     -764.9      
eV -2562.676 0.947 -2561.729 -2572.359 1.042 -2571.317 9.683 -0.095 9.588 0.000 2572.359
A scaling factor of 0.9582 was used for the vibrational zero-point energy (VZPE).