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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 | -2861.6647654 | -2861.9304547 | 0.2656893 | 0.0000000 | 2861.9304547 | ||||||
| cm-1 | 260.4 | 207.2 | 53.2 | ||||||||
| eV | -77869.858 | 0.032 | -77869.826 | -77877.088 | 0.026 | -77877.062 | 7.230 | 0.007 | 7.236 | 0.000 | 77877.088 |