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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B2PLYP=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1657149     -94.5204466     0.3547318     0.0000000 94.5204466
cm-1   7675.0     8417.7     -742.7      
eV -2562.379 0.952 -2561.428 -2572.032 1.044 -2570.988 9.653 -0.092 9.561 0.000 2572.032
A scaling factor of 0.9484 was used for the vibrational zero-point energy (VZPE).