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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Feb-2022	/intermediates-electric-field Cu(711)-1x6-Cu2CO-E-n03	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-396.29418165; eV
	14-Feb-2022	/intermediates-electric-field Cu(711)-1x6-CuCO-E-p03	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-395.89736976; eV
	26-Mar-2024	TSA6exo	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB3LYP	6-31G SDD GENECP*	-1522.10506205; Eh
	26-Mar-2024	TSA7	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-925.280004621; Eh
	1-Mar-2023	/TransitionState_Calculations/h3w5o17_ts2 h3w5o17_ts2	Petrus, Enric	ADF; 2019; 302	Transition state	PBE	TZP	-
	1-Mar-2023	/TransitionState_Calculations/h3w6o21_ts1 h3w6o21_ts1	Petrus, Enric	ADF; 2019; 302	Transition state	PBE	TZP	-
	31-Jul-2023	/M_N_SACs/M_tr_C4N1_C5N2/Os_tr_C4N1_C5N2 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-654.83078889; eV
	31-Jul-2023	/M_N_SACs/M_tr_C4N1_C5N1/Os_tr_C4N1_C5N1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-660.28342757; eV
	31-Jul-2023	/M_N_SACs/M_tr_C4N1_C5N1/Au_tr_C4N1_C5N1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-651.91058633; eV
	25-Jun-2024	/Intermediates/Pt/110 C4H8O2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-493.81407015; eV

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