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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_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_PhBpin/large_basis_sets mF-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-585.0981139; 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 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-3xN6-4.26_03	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1979.72435356; eV
	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
	25-Jun-2024	/Intermediates/Zn/0001 O_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	23-Sep-2022	/R_PhBpin/large_basis_sets mNMe2-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-619.8432722; Eh
	23-Sep-2022	/R_PhBpin/large_basis_sets mNO2-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-690.3999844; Eh

Results 27961-27970 of 103542 (Search time: 0.016 seconds).