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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 pOMe-PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-642.0868277; 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
	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
	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
	23-Sep-2022	/R_PhI/large_basis_sets pCF3-PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-864.6781972; Eh
	23-Sep-2022	/R_PhI/large_basis_sets mNO2-PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-732.0936704; Eh
	23-Sep-2022	/R_PhI/large_basis_sets pCl-PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-987.149601; Eh
	23-Sep-2022	/R_PhI/large_basis_sets mtBu-PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-684.8375607; Eh
	23-Sep-2022	/R_PhI/large_basis_sets pCN-PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-619.7964576; Eh
	23-Sep-2022	/R_PhI/large_basis_sets mOH-PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-602.7773576; Eh

Results 28541-28550 of 103542 (Search time: 0.016 seconds).