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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CID/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.9978852     -94.3558496     0.3579644     0.0000000 94.3558496
cm-1   8330.0     8988.6     -658.6      
eV -2557.813 1.033 -2556.780 -2567.553 1.114 -2566.439 9.741 -0.082 9.659 0.000 2567.553
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).