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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Au/110 C6H6S	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-301.40045994; eV
	7-Jun-2024	/Benchmark_adcluster_sites 4-6A-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	-	-
	19-Mar-2026	/AsW As01W11O39-3H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-16.72208858; Eh
	23-Sep-2022	/R_PhBpin/large_basis_sets pCl-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-945.4550147; Eh
	23-Sep-2022	/R_PhBpin/large_basis_sets pCOMe-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-638.5310466; Eh
	23-Sep-2022	/R_PhBpin/large_basis_sets pCF3-Bpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-822.9827944; Eh
	23-Sep-2022	/R_PhBpin/large_basis_sets pCN-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-578.1009557; Eh
	23-Sep-2022	/R_PhBpin/large_basis_sets mtBu-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-643.141241; Eh
	23-Sep-2022	/common/large_basis_sets F-Bpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-354.0295934; Eh
	23-Sep-2022	/common/large_basis_sets F	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-100.028382; Eh

Results 27361-27370 of 103542 (Search time: 0.017 seconds).