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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

QCISD(T)/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0320881     -94.3835027     0.3514146     0.0000000 94.3835027
cm-1   7703.5     8422.0     -718.5      
eV -2558.743 0.955 -2557.788 -2568.306 1.044 -2567.262 9.562 -0.089 9.473 0.000 2568.306
A scaling factor of 0.9628 was used for the vibrational zero-point energy (VZPE).