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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 | -473.6368754 | -473.9808860 | 0.3440106 | 0.0000000 | 473.9808860 | ||||||
| cm-1 | 2588.4 | 2714.8 | -126.4 | ||||||||
| eV | -12888.315 | 0.321 | -12887.994 | -12897.676 | 0.337 | -12897.339 | 9.361 | -0.016 | 9.345 | 0.000 | 12897.676 |