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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom139_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9645343; Eh
	26-Mar-2024	TSA4iso	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1522.05646539; Eh
	1-Mar-2023	/Minima_Calculations/W05O17H2_intlindqvist W05O17H2_intlindqvist	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-7.40087912; Eh
	1-Mar-2023	/Minima_Calculations/W05O17H0_intlindqvist W05O17H0_intlindqvist	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-7.44997943; Eh
	16-Jan-2026	/FG_dataset/amides/cd/0001 cd-37X2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-105.14922136; eV
	1-Mar-2023	/Minima_Calculations/W12O42H3_intpara2 W12O42H3_intpara2	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-18.51165709; Eh
	1-Mar-2023	/Minima_Calculations/W12O40H2_intkeg W12O40H2_intkeg	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-17.49247959; Eh
	1-Mar-2023	/Minima_Calculations/W06O21H0_intB W06O21H0_intB	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-9.21994669; Eh
	1-Mar-2023	/Minima_Calculations/W10O32H2_int W10O32H2_int	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-13.77792086; Eh
	1-Mar-2023	/Minima_Calculations/W06O22H0_int W06O22H0_int	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-9.68197610; Eh

Results 48211-48220 of 104079 (Search time: 0.028 seconds).