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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Sep-2024	/Mecanism_Fig_1 Int_VII	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-2448.01232299; Eh
	9-Sep-2024	/Mecanism_Fig_1 Int_VI	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-1748.24205410; Eh
	9-Sep-2024	/Mecanism_Fig_2 TS_III-2a_	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	SDD 6-31G(D,P) GENECP	-1992.95105680; Eh
	9-Sep-2024	/Mecanism_Fig_1 Int_II	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-458.419831314; Eh
	9-Sep-2024	/Mecanism_Fig_1 Int_IV	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-557.538368105; Eh
	14-Oct-2024	/Cu_Metal/Cu_111 Cu111_slab_rPBE	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-194.66558994; eV
	14-Oct-2024	/Cu_Metal/Cu_111 H2O_ads	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-261.45603936; eV
	14-Oct-2024	/Cu_Metal/Cu_111 O_ads	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-253.35933092; eV
	14-Oct-2024	/Cu_Metal/Cu_111 OH_ads	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-257.71054923; eV
	14-Oct-2024	/Cu_Metal/Cu_111 Cu111_slab	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-246.78208582; eV

Results 1411-1420 of 2579 (Search time: 0.001 seconds).