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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CID/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.9866234     -94.3363152     0.3496918     0.0000000 94.3363152
cm-1   7720.4     8326.0     -605.6      
eV -2557.506 0.957 -2556.549 -2567.022 1.032 -2565.989 9.516 -0.075 9.441 0.000 2567.022
A scaling factor of 0.924 was used for the vibrational zero-point energy (VZPE).