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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/III_F_Cpstar III_F_Cpstar_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1303.2837852; Eh
	11-Feb-2022	/Pathway_c4c5_nocat Int5A	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-3226.25086535; Eh
	11-Feb-2022	/Pathway_c4c5_nocat Int4A	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-3226.25162468; Eh
	11-Feb-2022	/Pathway_c4c5_nocat TS5A	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-3226.25003482; Eh
	11-Feb-2022	/Pathway_c4c5_nocat TS4A	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-3226.23692163; Eh
	29-Jul-2021	i241101+i101101-i342101+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-180.05920497; eV
	29-Jul-2021	i241101+i131102-i372102+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-190.76934211; eV
	29-Jul-2021	i241101+i121101-i362101+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-186.87891718; eV
	29-Jul-2021	i232202+i110101-i342305+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-178.71629064; eV
	4-Sep-2023	TSD1-3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-908.895663755; Eh

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