![]() |
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 |
Cation | Neutral | Difference | Vertical | Difference | |||||||
---|---|---|---|---|---|---|---|---|---|---|---|
Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -5141.7269258 | -5142.1202041 | 0.3932784 | 0.0000000 | 5142.1202041 | ||||||
cm-1 | 139.7 | 141.0 | -1.3 | ||||||||
eV | -139913.505 | 0.017 | -139913.488 | -139924.207 | 0.017 | -139924.189 | 10.702 | -0.000 | 10.701 | 0.000 | 139924.207 |