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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

BLYP/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2424981     -94.5934007     0.3509025     0.0000000 94.5934007
cm-1   7598.0     8401.1     -803.1      
eV -2564.469 0.942 -2563.527 -2574.017 1.042 -2572.976 9.549 -0.100 9.449 0.000 2574.017
A scaling factor of 1.0016 was used for the vibrational zero-point energy (VZPE).