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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 | -114.0354748 | -114.4298375 | 0.3943627 | 0.0000000 | 114.4298375 | ||||||
| cm-1 | 5279.9 | 5861.6 | -581.6 | ||||||||
| eV | -3103.063 | 0.655 | -3102.408 | -3113.794 | 0.727 | -3113.067 | 10.731 | -0.072 | 10.659 | 0.000 | 3113.794 |