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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

TPSSh/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.1197350     -93.4305464     0.3108114     0.0000000 93.4305464
cm-1   8154.2     9180.8     -1026.7      
eV -2533.917 1.011 -2532.906 -2542.374 1.138 -2541.236 8.458 -0.127 8.330 0.000 2542.374
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).