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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B2PLYP/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1750756     -94.5303508     0.3552751     0.0000000 94.5303508
cm-1   8082.9     8876.8     -793.9      
eV -2562.634 1.002 -2561.632 -2572.302 1.101 -2571.201 9.668 -0.098 9.569 0.000 2572.302
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).