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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 | -92.9385132 | -93.4284889 | 0.4899756 | 0.0000000 | 93.4284889 | ||||||
| cm-1 | 3082.5 | 3516.1 | -433.6 | ||||||||
| eV | -2528.986 | 0.382 | -2528.603 | -2542.318 | 0.436 | -2541.883 | 13.333 | -0.054 | 13.279 | 0.000 | 2542.318 |