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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCSD/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 -94.0993434     -94.4630578     0.3637145     0.0000000 94.4630578
cm-1   7703.5     8443.5     -740.1      
eV -2560.573 0.955 -2559.618 -2570.471 1.047 -2569.424 9.897 -0.092 9.805 0.000 2570.471
A scaling factor of 0.9558 was used for the vibrational zero-point energy (VZPE).