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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Jan-2018	t_8-9	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D	6-31g(d); SDD	-3197.69003709; Eh
	29-Jan-2018	t8	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-3197.69324563; Eh
	18-Sep-2019	/F2F_20th-September-2019_ETH/Ag_metal_ads DMC_diss_Ag_111	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-255.02395781; eV
	4-Mar-2020	/singlet_triplet_mechanism/3_u2o4_2py 3_u2o4_2py	Petrus, Enric	ADF; 2016	Geometry optimization	PBE	TZP	-
	11-Apr-2021	/Diels_Alder add-ma9-bq-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-960.593371514; Eh
	4-Jan-2022	/Starting_Materials/opt Co(DPEPhos)Cl2	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) 6-31G+(D) LANL2DZ GENECP	-3212.35141932; Eh
	26-Aug-2024	geom80_nox2_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1411.3386837; Eh
	8-Nov-2018	/water/complexes aq-scnptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1110.05814; Eh
	8-Nov-2018	/water/complexes aq-scncunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-858.044759; Eh
	29-Jan-2018	t2a_nap	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-3077.72945598; Eh

Results 12761-12770 of 104079 (Search time: 0.01 seconds).