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Item hits:

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_SR-SH_CO	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Single point	DFT	-	-518.35670730; eV
	14-Jun-2024	/Au25_clusters/Au25_react Au24Cus_SR-S-CO2_H	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	30-May-2023	TSint1a-2a	Martí Zaragoza, Àlex	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	SDD 6-31G GENECP*	-7549.59059884; Eh
	30-May-2023	int4b	Martí Zaragoza, Àlex	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	GENECP	-7549.60464401; Eh
	31-Jul-2023	/M_S_SACs/M_sq_C4S0_C5S1/Au_sq_C4S0_C5S1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-618.68875390; eV
	14-Jun-2024	/Au25_clusters/Au25_react Au24Cus_SR-S-CO2	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	26-Mar-2024	SP_TSA5b-T	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(D,P) SDD GENECP	-1522.3437396; Eh
	26-Mar-2024	SP_TSA6endo	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1522.4166183; Eh
	26-Mar-2024	SP_TSA5endo	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1522.389743; Eh
	26-Mar-2024	SP_TSA5exo	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1522.3750375; Eh

Results 30331-30340 of 101953 (Search time: 0.02 seconds).