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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

QCISD(T)=FULL/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0327639     -94.3898274     0.3570635     0.0000000 94.3898274
cm-1   8127.4     8868.8     -741.4      
eV -2558.762 1.008 -2557.754 -2568.478 1.100 -2567.378 9.716 -0.092 9.624 0.000 2568.478
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).