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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 | -98.9538481 | -99.4308706 | 0.4770225 | 0.0000000 | 99.4308706 | ||||||
| cm-1 | 901.2 | 876.7 | 24.5 | ||||||||
| eV | -2692.671 | 0.112 | -2692.559 | -2705.652 | 0.109 | -2705.543 | 12.980 | 0.003 | 12.983 | 0.000 | 2705.652 |