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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 | -499.4058283 | -499.8154963 | 0.4096679 | 0.0000000 | 499.8154963 | ||||||
| cm-1 | 7631.7 | 8441.0 | -809.4 | ||||||||
| eV | -13589.524 | 0.946 | -13588.577 | -13600.671 | 1.047 | -13599.625 | 11.148 | -0.100 | 11.047 | 0.000 | 13600.671 |