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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 | -2860.7464235 | -2861.0188905 | 0.2724669 | 0.0000000 | 2861.0188905 | ||||||
| cm-1 | 216.5 | 181.3 | 35.2 | ||||||||
| eV | -77844.869 | 0.027 | -77844.842 | -77852.283 | 0.022 | -77852.261 | 7.414 | 0.004 | 7.419 | 0.000 | 77852.283 |