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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Feb-2023	/M_S_din6_as_c2_36/Ni_S_din6_as_c2_36 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-603.83849183; eV
	16-Feb-2023	/M_S_din6_as_c2_36/Os_S_din6_as_c2_36 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-608.72452497; eV
	16-Feb-2023	/M_S_din6_as_c2_36/Ni_S_din6_as_c2_36 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-604.11687694; eV
	29-Sep-2025	/Single-points/PBE-111kp/Ovac_subsurface cl-o-t-zro2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Single point	DFT	-	-1454.71005286; eV
	4-Jan-2023	Cu-epo-C2H2	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2037.14687953; eV
	19-Mar-2026	/AsW As01W12O40-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-16.85461763; Eh
	26-Aug-2024	geom20_nox_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1011.4036307; Eh
	25-Jun-2024	/Intermediates/Cu/110 C4H8O2_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-331.22688244; eV
	27-Jun-2022	ac-gly-oh	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-437.2881419; Eh
	27-Jun-2022	ac-gly-o	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-436.8168759; Eh

Results 28701-28710 of 103542 (Search time: 0.016 seconds).