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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| 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 | -39.8629292 | -40.2727628 | 0.4098336 | 0.0000000 | 40.2727628 | ||||||
| cm-1 | 548.6 | 978.7 | -430.1 | ||||||||
| eV | -1084.725 | 0.068 | -1084.657 | -1095.878 | 0.121 | -1095.756 | 11.152 | -0.053 | 11.099 | 0.000 | 1095.878 |