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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 | -597.0454971 | -597.3513439 | 0.3058468 | 0.0000000 | 597.3513439 | ||||||
| cm-1 | 4084.5 | 3726.6 | 358.0 | ||||||||
| eV | -16246.434 | 0.506 | -16245.928 | -16254.757 | 0.462 | -16254.295 | 8.323 | 0.044 | 8.367 | 0.000 | 16254.757 |