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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Jan-2023	/C6F5_Bpin/PhI/large_basis_sets RETS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2024.7861006; Eh
	26-Dec-2022	/dispersion_interaction/pro-R Complex_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2512.1496493; Eh
	26-Dec-2022	/dispersion_interaction/pro-R Base_opt	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GENECP	-371.060322384; Eh
	4-Jan-2023	/C6F5_Bpin/PhI/large_basis_sets Cu_Phen_C6F5_Ph_I_trans	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G* GEN*	-2024.7732615; Eh
	4-Jan-2023	/C6F5_Bpin/PhI/large_basis_sets Cu_Phen_C6F5_Ph_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2024.7817608; Eh
	4-Jan-2023	/C6F5_Bpin/PhI/large_basis_sets Cu_C6F5_cation	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	6-311+G* GEN*	-1497.0970315; Eh
	4-Jan-2023	/C6F5_Bpin/PhI/large_basis_sets OATS_trans	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G* GEN*	-2024.7626664; Eh
	4-Jan-2023	/R_PhI PhI_anion	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G SDD GEN*	-243.176622211; Eh
	26-Feb-2024	ch3rh_complex_water	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G SDD GENECP*	-1253.52430675; Eh
	5-Sep-2023	/Adsorptions/Cu(111) CH₃O-Cu	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-254.13087099; eV

Results 25181-25190 of 100136 (Search time: 0.016 seconds).