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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Apr-2020	mech_bsub_ac	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-225.10569588; eV
	24-Apr-2020	mech_bsub_h2	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-207.89316309; eV
	24-Apr-2020	mech_bsub_hh	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-207.89431685; eV
	12-Feb-2019	sa-CdCo-0111	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-51.88018299; eV
	28-Aug-2019	Localised-vacancy-5_001-surface_PBE0-10_pbesol+u-geo_single-poin	Hegner, Franziska Simone	QuantumEspresso; 6.2	Single point	PBE0	NORMCONS	-132097.805995; eV
	25-Jun-2024	/Intermediates/Ir/100 C2H5NO_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-449.24402621; eV
	18-Jun-2024	/Transition_states/Pt/111 2312-2212	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	8-Apr-2020	6e_reduced	Petrus, Enric	ADF; 2019	Single point	OPBE	TZP	-
	8-Apr-2020	Capsule_M2	Petrus, Enric	ADF; 2019	Geometry optimization	OPBE	TZP	-
	9-Jan-2026	/redCO2 Ag(111)-(3x3)-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-109.12970993; eV

Results 33141-33150 of 104515 (Search time: 0.055 seconds).