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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 | -4802.1603925 | -4802.4884896 | 0.3280971 | 0.0000000 | 4802.4884896 | ||||||
| cm-1 | 212.2 | 187.1 | 25.2 | ||||||||
| eV | -130673.430 | 0.026 | -130673.403 | -130682.358 | 0.023 | -130682.335 | 8.928 | 0.003 | 8.931 | 0.000 | 130682.358 |