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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 | -677.2798094 | -677.4839698 | 0.2041604 | 0.0000000 | 677.4839698 | ||||||
| cm-1 | 724.1 | 1237.0 | -512.9 | ||||||||
| eV | -18429.721 | 0.090 | -18429.631 | -18435.276 | 0.153 | -18435.123 | 5.555 | -0.064 | 5.492 | 0.000 | 18435.276 |