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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 | -1194.3193626 | -1194.6673532 | 0.3479906 | 0.0000000 | 1194.6673532 | ||||||
| cm-1 | 599.1 | 779.6 | -180.5 | ||||||||
| eV | -32499.083 | 0.074 | -32499.008 | -32508.552 | 0.097 | -32508.455 | 9.469 | -0.022 | 9.447 | 0.000 | 32508.552 |