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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 | -2581.5316690 | -2581.8664031 | 0.3347341 | 0.0000000 | 2581.8664031 | ||||||
| cm-1 | 121.1 | 255.9 | -134.8 | ||||||||
| eV | -70247.049 | 0.015 | -70247.034 | -70256.158 | 0.032 | -70256.126 | 9.109 | -0.017 | 9.092 | 0.000 | 70256.158 |