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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 | -435.8399204 | -436.2607685 | 0.4208481 | -435.8377591 | 0.4230094 | ||||||
| cm-1 | 681.4 | 631.1 | 50.3 | ||||||||
| eV | -11859.807 | 0.084 | -11859.723 | -11871.259 | 0.078 | -11871.181 | 11.452 | 0.006 | 11.458 | -11859.749 | 11.511 |