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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Nov-2020	/Defective-Fe-MOF-74 D-OOH-t-freq	Morales-Vidal, Jordi	vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only	Frequencies	DFT	-	-2385.26436432; eV
	6-Jun-2021	/redCO2 InPd3(100)-COOH-2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-337.86713762; eV
	6-Jun-2021	/redCO2 Pd(111)-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-321.53060529; eV
	6-Jun-2021	/redCO2 Pd(111)-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-325.60850025; eV
	30-Sep-2021	/DCM/TS_DCM ch3nhcho-c6h5-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-440.981754233; Eh
	30-Sep-2021	/DCM/TS_DCM ch3nch33-sh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-613.233734550; Eh
	30-Sep-2021	/DCM/TS_DCM ch3nch33-nch33-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-388.810747188; Eh
	16-Jan-2026	/FG_dataset/group2/zn/0001 zn-4801-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-119.45025224; eV
	13-Jan-2026	/Decametalates/Nb/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVP	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	DEF2TZVP	-2681.6602904; Eh
	13-Jan-2026	/Decametalates/Nb/Qmodel3_MDC_TZP Qmodel3_MDC_TZP	Segado, Mireia	ADF; 2019	Single point	BP86	TZP	-

Results 57861-57870 of 104126 (Search time: 0.034 seconds).