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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 | -2382.6411336 | -2382.9860399 | 0.3449063 | 0.0000000 | 2382.9860399 | ||||||
| cm-1 | 222.9 | 178.9 | 44.1 | ||||||||
| eV | -64834.962 | 0.028 | -64834.935 | -64844.348 | 0.022 | -64844.326 | 9.385 | 0.005 | 9.391 | 0.000 | 64844.348 |