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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B2PLYP=FULLultrafine/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2159756     -94.5768680     0.3608924     0.0000000 94.5768680
cm-1   7999.8     8828.5     -828.8      
eV -2563.747 0.992 -2562.755 -2573.567 1.095 -2572.473 9.820 -0.103 9.718 0.000 2573.567
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).