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

TPSSh/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.3093726     -94.6671906     0.3578180     0.0000000 94.6671906
cm-1   7639.9     8423.1     -783.2      
eV -2566.289 0.947 -2565.341 -2576.025 1.044 -2574.981 9.737 -0.097 9.640 0.000 2576.025
A scaling factor of 0.9637 was used for the vibrational zero-point energy (VZPE).