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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 | -99.0644712 | -99.5860245 | 0.5215533 | 0.0000000 | 99.5860245 | ||||||
| cm-1 | 1385.3 | 1789.9 | -404.6 | ||||||||
| eV | -2695.681 | 0.172 | -2695.510 | -2709.874 | 0.222 | -2709.652 | 14.192 | -0.050 | 14.142 | 0.000 | 2709.874 |