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

PBEPBEultrafine/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.6314292     -93.9746492     0.3432199     0.0000000 93.9746492
cm-1   7619.6     8347.3     -727.7      
eV -2547.841 0.945 -2546.896 -2557.180 1.035 -2556.145 9.339 -0.090 9.249 0.000 2557.180
A scaling factor of 0.9909 was used for the vibrational zero-point energy (VZPE).