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

QCISD/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.3922846     -93.7161946     0.3239101     0.0000000 93.7161946
cm-1   7666.8     8320.7     -653.9      
eV -2541.333 0.951 -2540.383 -2550.147 1.032 -2549.116 8.814 -0.081 8.733 0.000 2550.147
A scaling factor of 0.9611 was used for the vibrational zero-point energy (VZPE).