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

MP3=FULL/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1265468     -94.4945812     0.3680344     0.0000000 94.4945812
cm-1   8296.5     8945.3     -648.7      
eV -2561.314 1.029 -2560.285 -2571.328 1.109 -2570.219 10.015 -0.080 9.934 0.000 2571.328
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).