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

MP4/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1028139     -94.4735793     0.3707654     0.0000000 94.4735793
cm-1   7888.0     8466.0     -578.0      
eV -2560.668 0.978 -2559.690 -2570.757 1.050 -2569.707 10.089 -0.072 10.017 0.000 2570.757
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).