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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 | -0.5971549 | -1.1712461 | 0.5740912 | 0.0000000 | 1.1712461 | ||||||
| cm-1 | 945.7 | 2090.3 | -1144.6 | ||||||||
| eV | -16.249 | 0.117 | -16.132 | -31.871 | 0.259 | -31.612 | 15.622 | -0.142 | 15.480 | 0.000 | 31.871 |