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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCSD(T)/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1106073     -94.4756449     0.3650376     0.0000000 94.4756449
cm-1   7992.9     8755.5     -762.6      
eV -2560.880 0.991 -2559.889 -2570.813 1.086 -2569.727 9.933 -0.095 9.839 0.000 2570.813
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).