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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 | -78.7165340 | -79.0166512 | 0.3001172 | 0.0000000 | 79.0166512 | ||||||
| cm-1 | 12797.0 | 12693.5 | 103.5 | ||||||||
| eV | -2141.986 | 1.587 | -2140.399 | -2150.152 | 1.574 | -2148.579 | 8.167 | 0.013 | 8.179 | 0.000 | 2150.152 |