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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 | -111.3449970 | -111.6301303 | 0.2851333 | 0.0000000 | 111.6301303 | ||||||
| cm-1 | 11245.1 | 11388.2 | -143.1 | ||||||||
| eV | -3029.851 | 1.394 | -3028.457 | -3037.610 | 1.412 | -3036.198 | 7.759 | -0.018 | 7.741 | 0.000 | 3037.610 |