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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP3=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0057643     -94.3632788     0.3575144     0.0000000 94.3632788
cm-1   7808.8     8375.3     -566.6      
eV -2558.027 0.968 -2557.059 -2567.755 1.038 -2566.717 9.728 -0.070 9.658 0.000 2567.755
A scaling factor of 0.9403 was used for the vibrational zero-point energy (VZPE).