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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 | -422.5016656 | -422.9222516 | 0.4205860 | 0.0000000 | 422.9222516 | ||||||
| cm-1 | 591.7 | 579.5 | 12.3 | ||||||||
| eV | -11496.855 | 0.073 | -11496.782 | -11508.300 | 0.072 | -11508.228 | 11.445 | 0.002 | 11.446 | 0.000 | 11508.300 |