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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 | -2447.1516666 | -2447.4157293 | 0.2640626 | 0.0000000 | 2447.4157293 | ||||||
| cm-1 | 590.4 | 531.8 | 58.6 | ||||||||
| eV | -66590.383 | 0.073 | -66590.310 | -66597.569 | 0.066 | -66597.503 | 7.186 | 0.007 | 7.193 | 0.000 | 66597.569 |