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

PBE1PBE/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1656882     -94.5271089     0.3614207     0.0000000 94.5271089
cm-1   7653.2     8450.6     -797.3      
eV -2562.379 0.949 -2561.430 -2572.213 1.048 -2571.166 9.835 -0.099 9.736 0.000 2572.213
A scaling factor of 0.9616 was used for the vibrational zero-point energy (VZPE).