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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 | -38.7043616 | -39.0834825 | 0.3791209 | 0.0000000 | 39.0834825 | ||||||
| cm-1 | 3455.0 | 3637.4 | -182.5 | ||||||||
| eV | -1053.199 | 0.428 | -1052.771 | -1063.516 | 0.451 | -1063.065 | 10.316 | -0.023 | 10.294 | 0.000 | 1063.516 |