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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Feb-2025	/Ru(tda)_py2/anchoring/2H_O_Ru O-Ru_2H	Nicaso, Marco	AMS; 2021.101; r94406	Geometry optimization	BP86	DZP; TZP	-823.899298; eV
	26-Dec-2022	/Redox HFIP2_	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GENECP	-1579.11764305; Eh
	26-Dec-2022	/Redox DIPEA+_s2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) GENECP	-370.883098792; Eh
	26-Dec-2022	/Redox DIPEA	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GENECP	-371.063738232; Eh
	4-Sep-2023	A1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-830.276396598; Eh
	4-Sep-2023	A3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-830.268681030; Eh
	5-Sep-2023	/Adsorptions/Cu(111) HCOO-Cu	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-254.08125193; eV
	26-Dec-2022	/Redox HFIP+_s2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) GENECP	-789.471822916; Eh
	26-Dec-2022	/Redox A_s2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) GENECP	-648.889343704; Eh
	26-Dec-2022	/Redox H2O+_s2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) GENECP	-76.0674735325; Eh

Results 25191-25200 of 100136 (Search time: 0.015 seconds).