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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jan-2026	/FG_dataset/metal_surfaces Ru(0001)	Morandi, Santiago	vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex	Geometry optimization	DFT	-	-
	18-Feb-2021	/NitroMethane CO2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-188.576629615; Eh
	28-May-2022	/CuAg Ag(111)-3x3-OCHCH2-COH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-146.19422871; eV
	28-May-2022	/CuAg Ag(111)-3x3-OCHCH2-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-144.44447945; eV
	28-May-2022	/CuAg Ag(111)-3x3-CH3CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-129.17400281; eV
	28-May-2022	/CuAg Ag(111)-3x3-CH3-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-128.29719308; eV
	28-May-2022	/CuAg Ag(111)-3x3-CO-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-123.94818932; eV
	24-Jul-2020	H5O2_PBE0	Petrus, Enric	ADF; 2019	Geometry optimization	PBE0 == Not Default ==	TZP	-1.34924765; Eh
	24-Jul-2020	Mo4O13_1H_PBE0	Petrus, Enric	ADF; 2019	Frequencies	PBE0 == Not Default ==	TZP	-
	18-Feb-2021	/NitroMethane tBuOH	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-233.678174817; Eh

Results 18301-18310 of 103928 (Search time: 0.017 seconds).