Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe.
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| Title: | Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe. |
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| Authors: | Sharkas, Kamal1, Gagliardi, Laura1, gagliard@umn.edu, Truhlar, Donald G.1, truhlar@umn.edu |
| Source: | Journal of Physical Chemistry A; 12/7/2017, Vol. 121 Issue 48, p9392-9400, 9p |
| Database: | Applied Science & Technology Source |
| ISSN: | 10895639 |
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| DOI: | 10.1021/acs.jpca.7b09779 |
