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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 | -99.4337163 | -99.9216102 | 0.4878939 | 0.0000000 | 99.9216102 | ||||||
| cm-1 | 938.5 | 922.5 | 16.0 | ||||||||
| eV | -2705.729 | 0.116 | -2705.613 | -2719.005 | 0.114 | -2718.891 | 13.276 | 0.002 | 13.278 | 0.000 | 2719.005 |