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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_168 disp_168	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61119786; eV
	23-Sep-2022	/C6F5_Bpin/pNO2_PhI/large_basis_sets Cu_Phen_C6F5_pNO2PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2229.3675233; Eh
	23-Sep-2022	/C6F5_Bpin/pNO2_PhI/large_basis_sets Cu_Phen_pNO2PhC6F5_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2229.4354163; Eh
	4-Sep-2023	D3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-908.903100951; Eh
	23-Sep-2022	/mmMePh_Bpin/large_basis_sets Cu_Phen_mmMePhPh_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1607.2230119; Eh
	23-Sep-2022	/C6F5_Bpin/pNMe2_PhI pNMe2Ph-C6F5	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-1093.42674497; Eh
	23-Sep-2022	/C6F5_Bpin/PhI Ph-C6F5	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-959.448434980; Eh
	7-Jun-2024	/Benchmark_adcluster_sites 5-5A-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	-	-
	23-Sep-2022	/C6F5_Bpin/PhI Cu_Phen_PhC6F5_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1740.03001892; Eh
	23-Sep-2022	/mmMePh_Bpin/large_basis_sets mmMe-Bpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-564.4898081; Eh

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