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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 | -2968.7571275 | -2969.1081944 | 0.3510669 | 0.0000000 | 2969.1081944 | ||||||
| cm-1 | 210.7 | 191.9 | 18.9 | ||||||||
| eV | -80783.990 | 0.026 | -80783.964 | -80793.543 | 0.024 | -80793.519 | 9.553 | 0.002 | 9.555 | 0.000 | 80793.543 |