return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B2PLYP=FULL/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.6226419     -93.9610628     0.3384209     0.0000000 93.9610628
cm-1   7642.6     8341.6     -699.0      
eV -2547.602 0.948 -2546.654 -2556.811 1.034 -2555.776 9.209 -0.087 9.122 0.000 2556.811
A scaling factor of 0.952 was used for the vibrational zero-point energy (VZPE).