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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Sep-2024	/BP86/Nb Nb04O13-0H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	30-Jun-2023	/Li2O/211/vacancy/O_1 O_1	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-579.00179634; eV
	24-Apr-2020	Pd111-Bsub-03	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-218.37168249; eV
	13-Sep-2023	h2_eta1_zrcl5_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-2349.771847; Eh
	13-Sep-2023	h2_eta1_incl2_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	RB3LYP	6-31+G SDD GENECP*	-923.237376267; Eh
	13-Sep-2023	h2_eta1_oso3_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-316.9515944; Eh
	13-Sep-2023	h2_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	RB3LYP	6-31+G GENECP*	-1.17556854684; Eh
	25-Jun-2024	/Intermediates/Au/110 C4H10N2_6	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-311.09645094; eV
	6-Feb-2025	/Ru(tda)_edp2/anchoring/2H_O_Ru/pi_pi 2H_O-Ru_L1_pi-pi	Nicaso, Marco	AMS; 2021.101; r94406	Geometry optimization	BP86	DZP; TZP	-2076.500819; eV
	30-Jun-2023	/Li2O/211/vacancy/Li Li	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-586.77519567; eV

Results 31281-31290 of 104079 (Search time: 0.021 seconds).