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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 | -75.4668024 | -75.8838613 | 0.4170589 | 0.0000000 | 75.8838613 | ||||||
| cm-1 | 3637.9 | 4180.4 | -542.5 | ||||||||
| eV | -2053.556 | 0.451 | -2053.105 | -2064.905 | 0.518 | -2064.387 | 11.349 | -0.067 | 11.281 | 0.000 | 2064.905 |