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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 | -472.8880250 | -473.2218036 | 0.3337786 | 0.0000000 | 473.2218036 | ||||||
| cm-1 | 2613.4 | 2735.9 | -122.5 | ||||||||
| eV | -12867.938 | 0.324 | -12867.614 | -12877.020 | 0.339 | -12876.681 | 9.083 | -0.015 | 9.067 | 0.000 | 12877.020 |