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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP2=FULL/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.9878060     -94.3492858     0.3614798     0.0000000 94.3492858
cm-1   7875.2     8398.0     -522.8      
eV -2557.538 0.976 -2556.562 -2567.375 1.041 -2566.333 9.836 -0.065 9.772 0.000 2567.375
A scaling factor of 0.9344 was used for the vibrational zero-point energy (VZPE).