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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 | -677.2210433 | -677.4248643 | 0.2038209 | 0.0000000 | 677.4248643 | ||||||
| cm-1 | 711.1 | 614.4 | 96.7 | ||||||||
| eV | -18428.122 | 0.088 | -18428.034 | -18433.668 | 0.076 | -18433.592 | 5.546 | 0.012 | 5.558 | 0.000 | 18433.668 |