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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/Water/adducts_water/add_ch3cn ch3cn-nhcho_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-302.275449127; Eh
	30-Sep-2021	/Water/ch3-EG_LG_water ch3ash2_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-2276.99313921; Eh
	30-Sep-2021	/Water/ch3-EG_LG_water ch3hse_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-2442.07152909; Eh
	19-Jan-2022	/benchmark-CO-adsorption 1O-doped-Ni(100)-3x3-PBE-CO-top	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-390.76807149; eV
	19-Jan-2022	/benchmark-CO-adsorption 1O-doped-Ni(100)-3x3-BEEF-CO-bridge	Dattila, Federico	vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex	Geometry optimization	DFT	-	-309.50629649; eV
	19-Jan-2022	/benchmark-CO-adsorption 1O-doped-Ni(100)-3x3-BEEF-CO-fcc	Dattila, Federico	vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex	Geometry optimization	DFT	-	-309.26136051; eV
	19-Jan-2022	/surface-strain Ni(100)-3x3-strained-20-O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-343.65906341; eV
	19-Jan-2022	/surface-strain Ni(100)-3x3-strained-15-O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-351.68162345; eV
	30-Sep-2021	/Water/TS_water ch3nhcho-c6h5-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-440.988421398; Eh
	29-Nov-2021	/Lattice-incorporations/Bulk Ir-Oh	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-449.71060452; eV

Results 57561-57570 of 104126 (Search time: 0.035 seconds).