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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 | -92.4384241 | -92.8771380 | 0.4387139 | 0.0000000 | 92.8771380 | ||||||
| cm-1 | 3206.9 | 3543.0 | -336.1 | ||||||||
| eV | -2515.377 | 0.398 | -2514.980 | -2527.315 | 0.439 | -2526.876 | 11.938 | -0.042 | 11.896 | 0.000 | 2527.315 |