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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 | -476.9928846 | -477.3037402 | 0.3108556 | 0.0000000 | 477.3037402 | ||||||
| cm-1 | 15727.7 | 16030.3 | -302.6 | ||||||||
| eV | -12979.636 | 1.950 | -12977.686 | -12988.095 | 1.988 | -12986.108 | 8.459 | -0.038 | 8.421 | 0.000 | 12988.095 |