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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_ch3och2ch3 ch3och2ch3-c6h5_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-426.160426552; Eh
	30-Sep-2021	/DCM/TS_DCM ch3cf3-cl-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-837.976950999; Eh
	30-Sep-2021	/Water/EG_LG_water hse_611Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-2402.30145274; Eh
	29-Nov-2021	/Profiles/Au-In2O3 Au-In₂O₃-i21	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1106.22797696; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons NiO(100)-3x3-Clean-U-6_3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-736.44995480; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons NiO(100)-3x3-Clean-U-5_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-752.73588698; eV
	19-Jan-2022	/surface-strain Ni(100)-3x3-strained-0-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-368.75094723; eV
	19-Jan-2022	/surface-strain Ni(100)-3x3-strained-10-O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-359.95534609; eV
	19-Jan-2022	/surface-strain Ni(100)-3x3-strained-5-O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-368.48781424; eV
	19-Jan-2022	/surface-strain Ni(100)-3x3-strained-3-O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-371.25921051; eV

Results 57551-57560 of 104126 (Search time: 0.034 seconds).