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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCSD(T)=FULL/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0952947     -94.4530915     0.3577968     0.0000000 94.4530915
cm-1   7674.5     8408.1     -733.6      
eV -2560.463 0.952 -2559.512 -2570.199 1.042 -2569.157 9.736 -0.091 9.645 0.000 2570.199
A scaling factor of 0.956 was used for the vibrational zero-point energy (VZPE).