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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2022	/OATS C6F5-pCN	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1832.15836031; Eh
	23-Sep-2022	/cm5 mmMePhI	Jover Modrego, Jesús	Gaussian; 09; AS64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G* GEN*	-606.1864; Eh
	23-Sep-2022	/common I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	SDD GEN	-11.6071141879; Eh
	27-Sep-2022	fe4co4	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	GEN	-14883.8377281; Eh
	25-Jun-2024	/Intermediates/Ir/110 C6H7N_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-689.55765763; eV
	25-Jun-2024	/Intermediates/Pd/110 C3H9N_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	6-Sep-2024	/BP86/Nb Nb07O22-1H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	4-Sep-2023	bmkSP_Q1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBMK	6-311+G(D,P) SDD GENECP	-1138.8219384; Eh
	4-Sep-2023	bmkSP_Q4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBMK	6-311+G(D,P) SDD GENECP	-1138.8314657; Eh
	25-Jun-2024	/Intermediates/Au/110 CH3_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-

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