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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-May-2020	XPS-SY-red-Cu-2p-229	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1723.85654866; eV
	5-May-2020	XPS-SY-red-Cu-2p-289	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1723.93092935; eV
	30-May-2021	/reaction_profiles/PC6H4F3 NidppfPC6H4F3_HATS_triplet	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	6-311+G(D,P) GENECP	-8984.1739999; Eh
	30-May-2021	/reaction_profiles/PC6H4F3 NidppfPC6H4F3_HATS_oss	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	6-311+G(D,P) GENECP	-8984.183938; Eh
	30-May-2021	/reaction_profiles/PMe3 NidppfPMe32	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	6-311+G(D,P) GENECP	-5688.5026721; Eh
	9-Aug-2020	surface+2-polymers	Fondevila, Adiran J. De Aguirre	Gaussian; 16; AM64L-G16RevA.03	Single point Minimum	ONIOM; B97D; --mm	6-31+G DUMMY MIXED*	-1363.40266292; Eh
	9-Aug-2020	10-polymer	Fondevila, Adiran J. De Aguirre	Gaussian; 16; AM64L-G16RevA.03	Single point Minimum	ONIOM; B97D; --mm	6-31+G DUMMY MIXED*	-1363.40734474; Eh
	5-May-2020	XPS-6L-red-Cu-2p-288	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2080.27088220; eV
	9-Aug-2020	UFF-10-polymer	Fondevila, Adiran J. De Aguirre	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RUFF	DUMMY ZDO	-
	9-Aug-2020	Surface	Fondevila, Adiran J. De Aguirre	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	ONIOM; gaussian--mm; UFF	DUMMY MIXED	-

Results 35051-35060 of 104583 (Search time: 0.021 seconds).