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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 | -198.9608251 | -199.5288795 | 0.5680544 | 0.0000000 | 199.5288795 | ||||||
| cm-1 | 620.0 | 524.6 | 95.5 | ||||||||
| eV | -5413.999 | 0.077 | -5413.923 | -5429.457 | 0.065 | -5429.392 | 15.458 | 0.012 | 15.469 | 0.000 | 5429.457 |