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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 | -2673.8216880 | -2674.2514501 | 0.4297621 | 0.0000000 | 2674.2514501 | ||||||
| cm-1 | 386.6 | 339.4 | 47.2 | ||||||||
| eV | -72758.388 | 0.048 | -72758.340 | -72770.083 | 0.042 | -72770.041 | 11.694 | 0.006 | 11.700 | 0.000 | 72770.083 |