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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B2PLYP/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -92.9520031     -93.2497442     0.2977411     0.0000000 93.2497442
cm-1   8357.5     9289.7     -932.2      
eV -2529.353 1.036 -2528.316 -2537.455 1.152 -2536.303 8.102 -0.116 7.986 0.000 2537.455
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).