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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP3/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0878999     -94.4560313     0.3681314     0.0000000 94.4560313
cm-1   8295.0     8936.9     -642.0      
eV -2560.262 1.028 -2559.234 -2570.279 1.108 -2569.171 10.017 -0.080 9.938 0.000 2570.279
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).