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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Aug-2018	MDsnap_dimer1_1560	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2219.45332378; eV
	18-Sep-2019	/F2F_20th-September-2019_ETH/au_metal_ads TDA_diss_Au_111	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-339.12843619; eV
	4-Mar-2020	/singlet_triplet_mechanism/cp/triplet triplet	Petrus, Enric	ADF; 2019	Single point	PBE	TZP	-
	28-May-2022	/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-NiAl-CO-CH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-399.24002029; eV
	11-Apr-2021	/Diels_Alder ts-dma9-ma-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-311++G(D,P)	-997.731534465; Eh
	4-Jan-2022	/Starting_Materials/opt/Single_Points collidine_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GEN	-366.8595329; Eh
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/t-ZnZrOx-1vac/Zn-subsurf-t-ZnZrOx-1vac m3-t-ZnZrOx-vac-ss-4	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-430.56272952; eV
	30-Sep-2021	/Water/TS_water ch3nhcho-i-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-220.775429731; Eh
	27-Feb-2018	P5	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-489.277719840; Eh
	2-Aug-2018	MDsnap_dimer2_2880	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2219.04195322; eV

Results 11531-11540 of 104593 (Search time: 0.009 seconds).