![]() |
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 | -5146.9997661 | -5147.3846328 | 0.3848668 | 0.0000000 | 5147.3846328 | ||||||
cm-1 | 167.7 | 151.0 | 16.7 | ||||||||
eV | -140056.986 | 0.021 | -140056.966 | -140067.459 | 0.019 | -140067.440 | 10.473 | 0.002 | 10.475 | 0.000 | 140067.459 |