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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 | -499.0306821 | -499.4334367 | 0.4027546 | 0.0000000 | 499.4334367 | ||||||
| cm-1 | 7554.2 | 8002.6 | -448.5 | ||||||||
| eV | -13579.315 | 0.937 | -13578.379 | -13590.275 | 0.992 | -13589.283 | 10.960 | -0.056 | 10.904 | 0.000 | 13590.275 |