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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCD/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0830180     -94.4504779     0.3674599     0.0000000 94.4504779
cm-1   7787.5     8384.4     -596.9      
eV -2560.129 0.966 -2559.164 -2570.128 1.040 -2569.089 9.999 -0.074 9.925 0.000 2570.128
A scaling factor of 0.9431 was used for the vibrational zero-point energy (VZPE).