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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 | -76.8132798 | -77.2385904 | 0.4253106 | 0.0000000 | 77.2385904 | ||||||
| cm-1 | 5498.1 | 5598.3 | -100.2 | ||||||||
| eV | -2090.196 | 0.682 | -2089.514 | -2101.769 | 0.694 | -2101.075 | 11.573 | -0.012 | 11.561 | 0.000 | 2101.769 |