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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

PBE1PBE/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1866566     -94.5472326     0.3605760     0.0000000 94.5472326
cm-1   7967.3     8791.1     -823.8      
eV -2562.949 0.988 -2561.961 -2572.761 1.090 -2571.671 9.812 -0.102 9.710 0.000 2572.761
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).