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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCSD/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0131660     -94.3644995     0.3513335     0.0000000 94.3644995
cm-1   7644.5     8344.3     -699.8      
eV -2558.228 0.948 -2557.281 -2567.789 1.035 -2566.754 9.560 -0.087 9.474 0.000 2567.789
A scaling factor of 0.9473 was used for the vibrational zero-point energy (VZPE).