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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 | -1181.1184071 | -1181.3780765 | 0.2596694 | 0.0000000 | 1181.3780765 | ||||||
| cm-1 | 1321.2 | 823.7 | 497.5 | ||||||||
| eV | -32139.866 | 0.164 | -32139.703 | -32146.932 | 0.102 | -32146.830 | 7.066 | 0.062 | 7.128 | 0.000 | 32146.932 |