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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 | -112.0586001 | -112.3058173 | 0.2472172 | 0.0000000 | 112.3058173 | ||||||
| cm-1 | 3568.2 | 3116.0 | 452.2 | ||||||||
| eV | -3049.270 | 0.442 | -3048.827 | -3055.997 | 0.386 | -3055.610 | 6.727 | 0.056 | 6.783 | 0.000 | 3055.997 |