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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/t-ZnZrOx-1vac/Zn-subsurf-t-ZnZrOx-1vac m3-t-ZnZrOx-vac-ss-8	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-431.31890112; eV
	8-Nov-2018	/water/complexes aq-srhh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-890.811381; Eh
	8-Nov-2018	/water/complexes aq-sptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1017.3312538; Eh
	8-Nov-2018	/water/complexes aq-srush4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2088.6766934; Eh
	16-Jan-2026	/FG_dataset/group2/pt/111 pt-4a02-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-356.92565796; eV
	2-Aug-2018	MDsnap_trimer1_800	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2221.76590880; eV
	26-Aug-2024	geom138_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5221216; Eh
	25-Jun-2024	/Intermediates/Zn/10m11 H2N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	27-Jun-2023	smF-E	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-1222.19289712; Eh
	11-May-2018	/metastable1h2o_with_lithium NB10_Li_C2_BHCLOSE_freq	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-2798.46715164; Eh

Results 10691-10700 of 104592 (Search time: 0.009 seconds).