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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 | -2794.9879423 | -2795.3095193 | 0.3215770 | -2794.9859345 | 0.3235849 | ||||||
| cm-1 | 357.5 | 253.0 | 104.4 | ||||||||
| eV | -76055.490 | 0.044 | -76055.445 | -76064.240 | 0.031 | -76064.209 | 8.751 | 0.013 | 8.764 | -76055.435 | 8.805 |