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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 | -2535.1285198 | -2535.3959999 | 0.2674801 | 0.0000000 | 2535.3959999 | ||||||
| cm-1 | 250.5 | 197.8 | 52.7 | ||||||||
| eV | -68984.355 | 0.031 | -68984.324 | -68991.634 | 0.025 | -68991.609 | 7.279 | 0.007 | 7.285 | 0.000 | 68991.634 |