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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 | -496.8875493 | -497.2415464 | 0.3539971 | 0.0000000 | 497.2415464 | ||||||
| cm-1 | 470.5 | 378.8 | 91.7 | ||||||||
| eV | -13520.998 | 0.058 | -13520.940 | -13530.631 | 0.047 | -13530.584 | 9.633 | 0.011 | 9.644 | 0.000 | 13530.631 |