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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 | -2862.7859547 | -2863.0556070 | 0.2696523 | 0.0000000 | 2863.0556070 | ||||||
| cm-1 | 248.1 | 197.1 | 51.0 | ||||||||
| eV | -77900.368 | 0.031 | -77900.337 | -77907.705 | 0.024 | -77907.681 | 7.338 | 0.006 | 7.344 | 0.000 | 77907.705 |