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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 | -797.0164748 | -797.3468250 | 0.3303501 | 0.0000000 | 797.3468250 | ||||||
| cm-1 | 3958.7 | 3860.5 | 98.2 | ||||||||
| eV | -21687.921 | 0.491 | -21687.430 | -21696.911 | 0.479 | -21696.432 | 8.989 | 0.012 | 9.001 | 0.000 | 21696.911 |