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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 mmMe-PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-606.1862996; Eh
	30-Jun-2023	/MgO/100/peroxide/add_N2 add_N2	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-397.42069806; eV
	30-Jun-2023	/MgO/100/peroxide peroxide	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-380.10421702; eV
	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
	23-Sep-2022	/R_PhBpin/large_basis_sets mOH-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-561.0815924; Eh
	23-Sep-2022	/common/large_basis_sets Cu_phen_F	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-869.1283188; Eh
	23-Sep-2022	/common/large_basis_sets CsF	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* SDD GEN*	-120.1505332; Eh
	23-Sep-2022	/common/large_basis_sets CsI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	SDD GEN	-316.116661; Eh
	7-Jun-2024	/Benchmark_adcluster_sites 4-5A-on100-ensemble_fixed-CO	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-

Results 25021-25030 of 100136 (Search time: 0.015 seconds).