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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2022	/R_PhI/large_basis_sets pOH-PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-602.777177; Eh
	23-Sep-2022	/R_PhI mCF3-PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-580.109860200; Eh
	30-Jun-2023	Ni-3xN6-Ni-3xN6-4.26_05	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1979.76759283; eV
	4-Sep-2023	bp86SP_H1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	6-311+G(D,P) SDD GENECP	-1140.1969619; Eh
	23-Sep-2022	/R_PhI mmCF3-PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-917.145208862; Eh
	23-Sep-2022	/R_PhI mmF-PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-441.534444098; Eh
	23-Sep-2022	/R_PhI mCOMe-PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-395.727916334; Eh
	23-Sep-2022	/R_PhI mCl-PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-702.667251259; Eh
	6-Feb-2025	/MASnI3_Pm3m HSE06	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-61.45078889; eV
	23-Sep-2022	/R_PhI mCN-PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-335.316977107; Eh

Results 24861-24870 of 100175 (Search time: 0.018 seconds).