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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 | -93.4774693 | -93.7216167 | 0.2441474 | 0.0000000 | 93.7216167 | ||||||
| cm-1 | 5839.8 | 5513.7 | 326.2 | ||||||||
| eV | -2543.651 | 0.724 | -2542.927 | -2550.295 | 0.684 | -2549.611 | 6.644 | 0.040 | 6.684 | 0.000 | 2550.295 |