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

MP4=FULL/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1432774     -94.5151208     0.3718435     0.0000000 94.5151208
cm-1   8156.5     8744.3     -587.8      
eV -2561.769 1.011 -2560.758 -2571.887 1.084 -2570.803 10.118 -0.073 10.045 0.000 2571.887
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).