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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Feb-2021	/AIMD AIMD-au-H2O-Cs-CO2-1001-2000-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1423.96745556; eV
	16-Feb-2021	/AIMD AIMD-au-H2O-K-CO2-0-1000-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1424.00998342; eV
	16-Feb-2021	/AIMD AIMD-au-H2O-K-0-2000-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1402.88006001; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2944-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.50425433; eV
	19-Jan-2022	/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-CHCH(CH3)2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-441.86963518; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3nhcho ch3nhcho-c6h5_6311+Gd_ch2cl2-4sp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D)	-441.031557658; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3nhcho ch3nhcho-och2ch3_6311+Gd_ch2cl2_5sp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D)	-363.850675721; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3nhcho ch3nhcho-sch2ch3_6311+Gd_ch2cl2_3sp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D)	-686.863066618; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3nhcho ch3nhcho-br_6311+Gd_ch2cl2-1sp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G GENECP*	-222.622667907; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3nhcho ch3nhcho-och3_6311+Gd_ch2cl2-3sp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D)	-324.518595680; Eh

Results 58741-58750 of 104126 (Search time: 0.034 seconds).