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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 | -99.3354308 | -99.8012509 | 0.4658201 | 0.0000000 | 99.8012509 | ||||||
| cm-1 | 776.7 | 918.5 | -141.8 | ||||||||
| eV | -2703.055 | 0.096 | -2702.958 | -2715.730 | 0.114 | -2715.616 | 12.676 | -0.018 | 12.658 | 0.000 | 2715.730 |