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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 | -197.9516268 | -198.0380604 | 0.0864336 | 0.0000000 | 198.0380604 | ||||||
| cm-1 | 1033.7 | 901.1 | 132.6 | ||||||||
| eV | -5386.538 | 0.128 | -5386.410 | -5388.890 | 0.112 | -5388.778 | 2.352 | 0.016 | 2.368 | 0.000 | 5388.890 |