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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP2/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.9780644     -94.3412356     0.3631712     0.0000000 94.3412356
cm-1   7878.4     8395.9     -517.5      
eV -2557.273 0.977 -2556.296 -2567.156 1.041 -2566.115 9.882 -0.064 9.818 0.000 2567.156
A scaling factor of 0.9525 was used for the vibrational zero-point energy (VZPE).