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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCSD(T)/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1140643     -94.4812717     0.3672073     0.0000000 94.4812717
cm-1   7964.6     8720.9     -756.4      
eV -2560.974 0.987 -2559.986 -2570.966 1.081 -2569.885 9.992 -0.094 9.898 0.000 2570.966
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).