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

B3LYP/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.3072189     -94.6719962     0.3647773     -94.2811155 0.3908807
cm-1   7628.7     8443.3     -814.7      
eV -2566.230 0.946 -2565.284 -2576.156 1.047 -2575.109 9.926 -0.101 9.825 -2565.520 10.636
A scaling factor of 0.9675 was used for the vibrational zero-point energy (VZPE).