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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 | -2447.0405056 | -2447.3392303 | 0.2987247 | 0.0000000 | 2447.3392303 | ||||||
| cm-1 | 343.7 | 394.7 | -50.9 | ||||||||
| eV | -66587.359 | 0.043 | -66587.316 | -66595.487 | 0.049 | -66595.438 | 8.129 | -0.006 | 8.122 | 0.000 | 66595.487 |