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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 | -497.3911893 | -497.7583310 | 0.3671416 | 0.0000000 | 497.7583310 | ||||||
| cm-1 | 483.0 | 397.8 | 85.2 | ||||||||
| eV | -13534.703 | 0.060 | -13534.643 | -13544.693 | 0.049 | -13544.644 | 9.990 | 0.011 | 10.001 | 0.000 | 13544.693 |