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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Nov-2025	TS-ortho	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	DEF2TZVPP DEF2SVP GENECP	-1743.94639623; Eh
	28-Nov-2025	TS-peri	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	DEF2TZVPP DEF2SVP GENECP	-1743.96480029; Eh
	24-Apr-2025	/redCO2 Ag(111)-(3x3)-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	6-May-2025	zn-mecn_cyclam_2_acetonitrile	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ CC-PVDZ GEN	-1635.56482421; Eh
	16-Jan-2026	/FG_dataset/carbamate_esters/au/111 au-49_4-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-243.39148039; eV
	6-May-2025	zn-mecn_cyclam_acetonitrile	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	-	LANL2DZ CC-PVDZ	-1635.55958488; Eh
	16-Jan-2026	/FG_dataset/oximes/ir/111 ir-25Y2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-459.08784405; eV
	16-Jan-2026	/FG_dataset/oximes/ir/111 ir-37Y1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-475.22530153; eV
	29-Apr-2025	/Ru(tda)_py2/anchoring 4H_O-Ru_py	Nicaso, Marco	AMS; 2021.101; r94406	Geometry optimization	BP86	DZP; TZP	-1898.881153; eV
	17-Jul-2025	h_5_fe_ni4p3	Naeem, Muhammad Saad	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-729.40530216; eV

Results 90361-90370 of 103529 (Search time: 0.05 seconds).