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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 | -99.3707587 | -99.8368362 | 0.4660774 | 0.0000000 | 99.8368362 | ||||||
| cm-1 | 776.5 | 916.6 | -140.1 | ||||||||
| eV | -2704.016 | 0.096 | -2703.920 | -2716.698 | 0.114 | -2716.585 | 12.683 | -0.017 | 12.665 | 0.000 | 2716.698 |