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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 | -290.3548802 | -290.6320187 | 0.2771385 | 0.0000000 | 290.6320187 | ||||||
| cm-1 | 4699.7 | 4497.1 | 202.7 | ||||||||
| eV | -7900.958 | 0.583 | -7900.375 | -7908.499 | 0.558 | -7907.942 | 7.541 | 0.025 | 7.566 | 0.000 | 7908.499 |