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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 | -2858.7418639 | -2859.0005430 | 0.2586791 | 0.0000000 | 2859.0005430 | ||||||
| cm-1 | 259.3 | 200.3 | 59.0 | ||||||||
| eV | -77790.322 | 0.032 | -77790.290 | -77797.361 | 0.025 | -77797.336 | 7.039 | 0.007 | 7.046 | 0.000 | 77797.361 |