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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 | -473.2888685 | -473.6144451 | 0.3255766 | 0.0000000 | 473.6144451 | ||||||
| cm-1 | 4926.0 | 4782.8 | 143.2 | ||||||||
| eV | -12878.845 | 0.611 | -12878.234 | -12887.704 | 0.593 | -12887.111 | 8.859 | 0.018 | 8.877 | 0.000 | 12887.704 |