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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 | -185.2052102 | -185.6723065 | 0.4670963 | 0.0000000 | 185.6723065 | ||||||
| cm-1 | 3115.9 | 3456.2 | -340.3 | ||||||||
| eV | -5039.690 | 0.386 | -5039.304 | -5052.400 | 0.429 | -5051.972 | 12.710 | -0.042 | 12.668 | 0.000 | 5052.400 |