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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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
	2-Aug-2018	MDsnap_dimer1_1620	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2220.10388680; 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	-
	6-Aug-2020	/freq/gasses HF	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-7.88078782; eV
	13-Apr-2023	/hydride-formation PdMLPt(111)-(3x3)-K-OH-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-336.15556013; eV
	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
	27-Feb-2018	Br-spiroC5-I4	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2444.90874648; Eh
	8-Nov-2018	/water/complexes aq-ocunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-442.2795072; Eh

Results 13461-13470 of 103542 (Search time: 0.01 seconds).