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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 | -801.2203882 | -801.5609394 | 0.3405512 | 0.0000000 | 801.5609394 | ||||||
| cm-1 | 311.6 | 247.2 | 64.3 | ||||||||
| eV | -21802.316 | 0.039 | -21802.277 | -21811.582 | 0.031 | -21811.552 | 9.267 | 0.008 | 9.275 | 0.000 | 21811.582 |