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/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1079397     -94.4822353     0.3742955     0.0000000 94.4822353
cm-1   8133.7     8701.3     -567.6      
eV -2560.807 1.008 -2559.799 -2570.992 1.079 -2569.914 10.185 -0.070 10.115 0.000 2570.992
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).