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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 | -90.4537082 | -90.9586762 | 0.5049680 | 0.0000000 | 90.9586762 | ||||||
| cm-1 | 868.2 | 951.8 | -83.5 | ||||||||
| eV | -2461.371 | 0.108 | -2461.263 | -2475.111 | 0.118 | -2474.993 | 13.741 | -0.010 | 13.731 | 0.000 | 2475.111 |