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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Aug-2024	/beyond-Ag Cu(111)-(3x3)-BMIM-CO2CH3-BMIM-adsorption(+H)	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	10-Aug-2024	/beyond-Ag Au(111)-(3x3)-EMIM-CO2CH3-EMIM+H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	10-Aug-2024	/beyond-Ag Cu(111)-(3x3)-BMIM-CO2CH3-BMIM+H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	16-Jan-2026	/FG_dataset/group3N/au/111 au-37N3-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-212.11092107; eV
	23-Jul-2025	/TiO2(110)/CxHyS/Propane-2-thione/bridge_Obr config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1135.37416781; eV
	7-Nov-2024	/Reactivity cube25-0-OCHCHCOH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	14-Aug-2024	C60CPH-65-La3+-Int	Cui, Chengxing	Gaussian; 16; EM64L-G16RevA.03	Geometry optimization Minimum	RM062X	6-31G(D,P) SDD GENECP	-2913.98791070; Eh
	14-Aug-2024	C60CPH-65-La3+-P	Cui, Chengxing	Gaussian; 16; EM64L-G16RevA.03	Geometry optimization Minimum	RM062X	6-31G(D,P) SDD GENECP	-2913.97326011; Eh
	14-Aug-2024	C60CPH-66-Gd3+-TS	Cui, Chengxing	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UM062X	6-31G(D,P) SDD GENECP	-3244.22297943; Eh
	14-Aug-2024	C60CPH-65-La3+-TS	Cui, Chengxing	Gaussian; 16; EM64L-G16RevA.03	Geometry optimization TS	RM062X	6-31G(D,P) SDD GENECP	-2913.95745891; Eh

Results 77801-77810 of 104126 (Search time: 0.047 seconds).