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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Mar-2023	/Minima_Calculations/W02O7H2_int W02O7H2_int	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-3.02980293; Eh
	1-Mar-2023	/Minima_Calculations/W04O14H0_int W04O14H0_int	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-6.16422129; Eh
	1-Mar-2023	/Minima_Calculations/W01O4H1_int W01O4H1_int	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-1.80181827; Eh
	1-Mar-2023	/Minima_Calculations/W03O11H1_intlineal W03O11H1_intlineal	Petrus, Enric	ADF; 2019; 302	Geometry optimization	PBE	TZP	-
	31-Jul-2023	/M_N_SACs/M_tr_C4N1_C5N0/Au_tr_C4N1_C5N0 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-652.85444277; eV
	31-Jul-2023	/M_N_SACs/M_tr_C4N1_C5N0/Pd_tr_C4N1_C5N0 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-654.70993416; eV
	31-Jul-2023	/M_N_SACs/M_tr_C4N1_C5N0/Cd_tr_C4N1_C5N0 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-651.28462252; eV
	26-Dec-2022	/mechanism_and_profile/TS4 TS4r-1-lowest	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-2882.57192247; Eh
	25-Jun-2024	/Intermediates/Au/110 C4H10O_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-301.30763179; eV
	6-Sep-2024	/BP86/W W12O40-0H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-

Results 48191-48200 of 104079 (Search time: 0.028 seconds).