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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B1B95/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.7031746     -94.0473090     0.3441344     0.0000000 94.0473090
cm-1   7640.4     8369.5     -729.1      
eV -2549.793 0.947 -2548.846 -2559.157 1.038 -2558.120 9.364 -0.090 9.274 0.000 2559.157
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).