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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 | -471.5219028 | -471.9197040 | 0.3978012 | 0.0000000 | 471.9197040 | ||||||
| cm-1 | 641.5 | 549.2 | 92.3 | ||||||||
| eV | -12830.763 | 0.080 | -12830.684 | -12841.588 | 0.068 | -12841.520 | 10.825 | 0.011 | 10.836 | 0.000 | 12841.588 |