ΔDFT Predicts Inverted Singlet–Triplet Gaps with Chemical Accuracy at a Fraction of the Cost of Wave Function-Based Approaches.
| Autor: | Kunze, Lukas, Froitzheim, Thomas, Hansen, Andreas, Grimme, Stefan, Mewes, Jan-Michael |
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| Zdroj: | Journal of Physical Chemistry Letters; 8/8/2024, Vol. 15 Issue 31, p8065-8077, 13p |
| Databáze: | Supplemental Index |
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