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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 | -2860.4758450 | -2860.7368648 | 0.2610198 | 0.0000000 | 2860.7368648 | ||||||
| cm-1 | 256.9 | 204.0 | 52.9 | ||||||||
| eV | -77837.506 | 0.032 | -77837.474 | -77844.609 | 0.025 | -77844.584 | 7.103 | 0.007 | 7.109 | 0.000 | 77844.609 |