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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 | -174.2095663 | -174.6697619 | 0.4601956 | 0.0000000 | 174.6697619 | ||||||
| cm-1 | 802.1 | 675.0 | 127.1 | ||||||||
| eV | -4740.483 | 0.099 | -4740.384 | -4753.006 | 0.084 | -4752.922 | 12.523 | 0.016 | 12.538 | 0.000 | 4753.006 |