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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 | -473.0563742 | -473.3850170 | 0.3286429 | 0.0000000 | 473.3850170 | ||||||
| cm-1 | 2658.7 | 2794.6 | -135.9 | ||||||||
| eV | -12872.519 | 0.330 | -12872.189 | -12881.461 | 0.346 | -12881.115 | 8.943 | -0.017 | 8.926 | 0.000 | 12881.461 |