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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 | -2126.9243815 | -2127.2215178 | 0.2971363 | 0.0000000 | 2127.2215178 | ||||||
| cm-1 | 505.7 | 534.7 | -29.0 | ||||||||
| eV | -57876.556 | 0.063 | -57876.493 | -57884.641 | 0.066 | -57884.575 | 8.085 | -0.004 | 8.082 | 0.000 | 57884.641 |