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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 | -797.1963055 | -797.5303803 | 0.3340749 | 0.0000000 | 797.5303803 | ||||||
| cm-1 | 4027.6 | 3885.5 | 142.1 | ||||||||
| eV | -21692.815 | 0.499 | -21692.315 | -21701.905 | 0.482 | -21701.424 | 9.091 | 0.018 | 9.108 | 0.000 | 21701.905 |