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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 | -113.9894343 | -114.3778458 | 0.3884115 | 0.0000000 | 114.3778458 | ||||||
| cm-1 | 5083.2 | 5629.4 | -546.2 | ||||||||
| eV | -3101.810 | 0.630 | -3101.180 | -3112.379 | 0.698 | -3111.682 | 10.569 | -0.068 | 10.501 | 0.000 | 3112.379 |