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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B2PLYP/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2224687     -94.5847740     0.3623053     0.0000000 94.5847740
cm-1   7655.1     8436.2     -781.1      
eV -2563.924 0.949 -2562.975 -2573.783 1.046 -2572.737 9.859 -0.097 9.762 0.000 2573.783
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).