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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2022	/cm5 mFPhI	Jover Modrego, Jesús	Gaussian; 09; AS64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G* GEN*	-626.7928769; Eh
	23-Sep-2022	/R_PhBpin/large_basis_sets mCOMe-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-638.5314056; Eh
	23-Sep-2022	/R_PhBpin/large_basis_sets pNO2-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-690.399247; Eh
	23-Sep-2022	/R_PhBpin/large_basis_sets pOH-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-561.0832839; Eh
	23-Sep-2022	/R_PhI/large_basis_sets mCOMe-PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-680.2267617; Eh
	23-Sep-2022	/R_PhBpin mOMe-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-600.212991416; Eh
	23-Sep-2022	/R_PhBpin ptBu-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-642.955358932; Eh
	23-Sep-2022	/R_PhBpin pOMe-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-600.214826860; Eh
	23-Sep-2022	/R_PhBpin mOH-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-560.906943128; Eh
	30-Jun-2023	Ni-3xN6-Ni-3xN6-3.75_02	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1979.04043541; eV

Results 24981-24990 of 100175 (Search time: 0.017 seconds).