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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 | -29.0483150 | -29.3249750 | 0.2766600 | 0.0000000 | 29.3249750 | ||||||
| cm-1 | 266.5 | 147.7 | 118.9 | ||||||||
| eV | -790.445 | 0.033 | -790.412 | -797.973 | 0.018 | -797.955 | 7.528 | 0.015 | 7.543 | 0.000 | 797.973 |