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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 | -2861.2492545 | -2861.5115363 | 0.2622818 | 0.0000000 | 2861.5115363 | ||||||
| cm-1 | 252.1 | 195.0 | 57.1 | ||||||||
| eV | -77858.552 | 0.031 | -77858.521 | -77865.689 | 0.024 | -77865.665 | 7.137 | 0.007 | 7.144 | 0.000 | 77865.689 |