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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 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 pOH-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-560.908799950; Eh
	7-Jun-2024	/Benchmark_adcluster_sites 4-5A-on111-adcluster_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-on100-adcluster_fixed-CO	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	6-Sep-2024	/BP86/Nb Nb08O25-2H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	25-Jun-2024	/Intermediates/Au/110 CH3_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Pt/110 CH_3	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 mmNO2-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-894.9649598; Eh
	23-Sep-2022	/R_PhBpin/large_basis_sets mNH2-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-541.2123264; Eh
	23-Sep-2022	/R_PhBpin/large_basis_sets mmOMe-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-714.9536662; Eh

Results 29181-29190 of 103542 (Search time: 0.018 seconds).