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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCD/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0869295     -94.4530853     0.3661558     0.0000000 94.4530853
cm-1   7716.7     8302.5     -585.8      
eV -2560.236 0.957 -2559.279 -2570.199 1.029 -2569.170 9.964 -0.073 9.891 0.000 2570.199
A scaling factor of 0.9337 was used for the vibrational zero-point energy (VZPE).