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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 | -677.6848678 | -677.9047031 | 0.2198353 | 0.0000000 | 677.9047031 | ||||||
| cm-1 | 634.8 | 560.7 | 74.1 | ||||||||
| eV | -18440.743 | 0.079 | -18440.664 | -18446.725 | 0.070 | -18446.656 | 5.982 | 0.009 | 5.991 | 0.000 | 18446.725 |