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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 | -497.5403539 | -497.9201807 | 0.3798268 | 0.0000000 | 497.9201807 | ||||||
| cm-1 | 514.3 | 433.5 | 80.8 | ||||||||
| eV | -13538.762 | 0.064 | -13538.698 | -13549.097 | 0.054 | -13549.043 | 10.336 | 0.010 | 10.346 | 0.000 | 13549.097 |