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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 C2H4O3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-423.17208993; eV
	25-Jun-2024	/Intermediates/Pt/110 C4H9N_4	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 1122+0000-1021+0101	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Cu/111 CHO2	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	24-Apr-2020	B-defect_bdef-pris	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-3722.66010645; eV
	19-Mar-2026	/PTaW P01Ta01W08O34-2H-iso-35280	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-14.95951782; Eh
	19-Mar-2026	/PTaW P01Ta01W04O19-2H-iso-96	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-8.19355108; Eh
	25-Jun-2024	/Intermediates/Ru/10m10 H_4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	16-Jan-2026	/FG_dataset/amidines/ru/0001 ru-4aZ1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-514.72499250; eV
	16-Jul-2024	/M_Fe_N_din6_s_c3_012/Cd_Fe_N_din6_s_c3_012 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-608.78652303; eV

Results 28141-28150 of 103542 (Search time: 0.017 seconds).