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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 | -498.8177115 | -499.2160986 | 0.3983871 | 0.0000000 | 499.2160986 | ||||||
| cm-1 | 7392.6 | 8006.1 | -613.4 | ||||||||
| eV | -13573.520 | 0.917 | -13572.604 | -13584.361 | 0.993 | -13583.368 | 10.841 | -0.076 | 10.765 | 0.000 | 13584.361 |