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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2022	/pF_Bpin/pNO2_PhI OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1547.49560414; Eh
	23-Sep-2022	/Ph_Bpin/PhI TMTS_PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1354.60912277; Eh
	23-Sep-2022	/Ph_Bpin/pNMe2_PhI/large_basis_sets Cu_Phen_pNMe2PhPh_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1662.5764607; Eh
	23-Sep-2022	/Ph_Bpin/pNMe2_PhI Cu_Phen_Ph_pNMe2PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1377.77038882; Eh
	23-Sep-2022	/Ph_Bpin/pNMe2_PhI/large_basis_sets pNMe2Ph-Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-597.466111; Eh
	23-Sep-2022	/Ph_Bpin/pNMe2_PhI/large_basis_sets OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1662.4352609; Eh
	7-Jun-2024	/Benchmark_adcluster_sites 5-5A-on111-ensemble_fixed-CO	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	7-Jun-2024	/Benchmark_adcluster_sites 5-5A-on111-fixed-CO	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	23-Sep-2022	/Ph_Bpin/PhI/large_basis_sets Cu_phen_F_PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1354.9604627; Eh
	23-Sep-2022	/mmMePh_Bpin Cu_Phen_F_mmMePhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1433.27718510; Eh

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