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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 | -99.3110692 | -99.7808481 | 0.4697789 | 0.0000000 | 99.7808481 | ||||||
| cm-1 | 844.6 | 906.3 | -61.7 | ||||||||
| eV | -2702.392 | 0.105 | -2702.287 | -2715.175 | 0.112 | -2715.063 | 12.783 | -0.008 | 12.776 | 0.000 | 2715.175 |