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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Jun-2024	/Au25_clusters/Au25_react Au24Cus_SH-SH_COOH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	14-Jun-2024	/Au25_clusters/Au25_react Au24Cus_SH-SH_CO2	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Single point	DFT	-	-508.69848733; eV
	14-Jun-2024	/Au25_clusters/Au25_react Au24Cus_SH-SH_CO	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Single point	DFT	-	-501.57703450; eV
	10-Mar-2023	TS_ECN	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1931.08511408; eV
	26-Mar-2024	SP_TSA5b-S	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1522.3633335; Eh
	26-Mar-2024	SP_TSA4iso	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1522.3620658; Eh
	26-Mar-2024	SP_TSA4-T	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(D,P) SDD GENECP	-1522.3331806; Eh
	31-Jul-2023	/M_N_SACs/M_tr_C4X0/Zn_tr_C4X0 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-629.35271951; eV
	10-Mar-2023	PdCl-3xN5	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-635.94052919; eV
	31-Jul-2023	/M_P_SACs/M_tr_C5P3/Ir_tr_C5P3 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-646.29599221; eV

Results 30371-30380 of 101953 (Search time: 0.019 seconds).