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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Ni/110 C4H10S_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-448.20346386; eV
	25-Jun-2024	/Intermediates/Pd/110 C8H10_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-466.77325182; eV
	13-Jun-2024	TEAOCN	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def2-SVP	-539.3513298303; Eh
	25-Jun-2024	/Intermediates/Rh/110 C4H11N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Os/0001 2325-2224	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Cu/111 CO_1	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	24-Apr-2020	schottky-defect_schot-dis	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-3711.36515398; eV
	19-Mar-2026	/PTaW P01Ta02W01O13-3H-iso-2	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-5.81137842; Eh
	19-Mar-2026	/PTaW P00Ta01W01O07-0H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-3.19302061; Eh
	31-Jul-2023	/M_S_SACs/M_sq_C5S2_d2/Fe_sq_C5S2_d2 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-638.28489902; eV

Results 28761-28770 of 103542 (Search time: 0.016 seconds).