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(T)/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0361095     -94.3990492     0.3629397     0.0000000 94.3990492
cm-1   7955.7     8666.9     -711.2      
eV -2558.853 0.986 -2557.866 -2568.729 1.075 -2567.654 9.876 -0.088 9.788 0.000 2568.729
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).