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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 | -2439.1229962 | -2439.5230531 | 0.4000569 | 0.0000000 | 2439.5230531 | ||||||
| cm-1 | 549.0 | 513.9 | 35.0 | ||||||||
| eV | -66371.912 | 0.068 | -66371.844 | -66382.798 | 0.064 | -66382.735 | 10.886 | 0.004 | 10.890 | 0.000 | 66382.798 |