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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

wB97X-D/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.0727224     -93.3841466     0.3114242     0.0000000 93.3841466
cm-1   8285.9     9326.2     -1040.3      
eV -2532.638 1.027 -2531.610 -2541.112 1.156 -2539.956 8.474 -0.129 8.345 0.000 2541.112
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).