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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 | -78.8488518 | -79.1449160 | 0.2960641 | 0.0000000 | 79.1449160 | ||||||
| cm-1 | 12797.5 | 12493.3 | 304.2 | ||||||||
| eV | -2145.586 | 1.587 | -2144.000 | -2153.643 | 1.549 | -2152.094 | 8.056 | 0.038 | 8.094 | 0.000 | 2153.643 |