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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCD/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0046544     -94.3616863     0.3570318     0.0000000 94.3616863
cm-1   7903.9     8460.3     -556.3      
eV -2557.997 0.980 -2557.017 -2567.712 1.049 -2566.663 9.715 -0.069 9.646 0.000 2567.712
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).