![]() |
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 | -5144.6658045 | -5145.0550624 | 0.3892579 | 0.0000000 | 5145.0550624 | ||||||
cm-1 | 171.7 | 148.3 | 23.4 | ||||||||
eV | -139993.476 | 0.021 | -139993.455 | -140004.068 | 0.018 | -140004.050 | 10.592 | 0.003 | 10.595 | 0.000 | 140004.068 |