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

B3LYP/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.3066406     -94.6693976     0.3627570     -94.2800294 0.3893682
cm-1   7629.4     8439.9     -810.5      
eV -2566.214 0.946 -2565.268 -2576.085 1.046 -2575.039 9.871 -0.100 9.771 -2565.490 10.595
A scaling factor of 0.9666 was used for the vibrational zero-point energy (VZPE).