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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.
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
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Header DbId: aci
DbLabel: Applied Science & Technology Source
An: 126727985
AccessLevel: 2
PubType: Academic Journal
PubTypeId: academicJournal
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  Data: <searchLink fieldCode="AU" term="%22Sharkas%2C+Kamal%22">Sharkas, Kamal</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AU" term="%22Gagliardi%2C+Laura%22">Gagliardi, Laura</searchLink><relatesTo>1</relatesTo>, <i>gagliard@umn.edu</i><br /><searchLink fieldCode="AU" term="%22Truhlar%2C+Donald+G%2E%22">Truhlar, Donald G.</searchLink><relatesTo>1</relatesTo>, <i>truhlar@umn.edu</i>
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      – Type: doi
        Value: 10.1021/acs.jpca.7b09779
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      – Code: eng
        Text: English
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        PageCount: 9
        StartPage: 9392
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      – TitleFull: 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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            NameFull: Sharkas, Kamal
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            NameFull: Gagliardi, Laura
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              Text: 12/7/2017
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              Y: 2017
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              Value: 121
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              Value: 48
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            – TitleFull: Journal of Physical Chemistry A
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