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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/DCM/adducts_DCM/add_ch3cn ch3cn-nhcho_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-302.261097643; Eh
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-1vac/Zn-subsurf-m-ZnZrOx-1vac m5-m-ZnZrOx-vac-s-13	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-432.24086296; eV
	24-Jul-2020	H2O_PBE0	Petrus, Enric	ADF; 2019	Geometry optimization	PBE0 == Not Default ==	TZP	-0.67830722; Eh
	24-Jul-2020	Mo2O7_2H_PBE0	Petrus, Enric	ADF; 2019	Frequencies	PBE0 == Not Default ==	TZP	-
	5-May-2020	4T-red-COOH-site-8	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1867.83118241; eV
	29-Jun-2020	i021101	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-140.46237624; eV
	29-Jun-2020	i011101	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-136.92527676; eV
	18-Feb-2021	/o_Nitrotoluene TS_Peroxo_Break	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.360157288; Eh
	18-Feb-2021	/o_Nitrotoluene Carbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.537140468; Eh
	28-May-2022	/CuAg Cu(711)-3x3-CH3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-188.79667368; eV

Results 18331-18340 of 103928 (Search time: 0.011 seconds).