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

CISD/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0714132     -94.4276241     0.3562108     0.0000000 94.4276241
cm-1   8312.8     9056.3     -743.5      
eV -2559.813 1.031 -2558.783 -2569.506 1.123 -2568.383 9.693 -0.092 9.601 0.000 2569.506
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).