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/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2861895     -94.6387294     0.3525399     0.0000000 94.6387294
cm-1   7674.7     8430.4     -755.6      
eV -2565.658 0.952 -2564.706 -2575.251 1.045 -2574.206 9.593 -0.094 9.499 0.000 2575.251
A scaling factor of 0.965 was used for the vibrational zero-point energy (VZPE).