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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 | -2860.6680254 | -2860.9564582 | 0.2884328 | 0.0000000 | 2860.9564582 | ||||||
| cm-1 | 223.6 | 185.1 | 38.4 | ||||||||
| eV | -77842.736 | 0.028 | -77842.708 | -77850.584 | 0.023 | -77850.561 | 7.849 | 0.005 | 7.853 | 0.000 | 77850.584 |