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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 | -352.8963650 | -353.3382120 | 0.4418469 | 0.0000000 | 353.3382120 | ||||||
| cm-1 | 2673.5 | 2420.0 | 253.4 | ||||||||
| eV | -9602.798 | 0.331 | -9602.467 | -9614.822 | 0.300 | -9614.522 | 12.023 | 0.031 | 12.055 | 0.000 | 9614.822 |