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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom115_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5230729; Eh
	6-Sep-2024	/PBE/AsMo As00Mo03O09-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-3.42095447; Eh
	25-Jun-2024	/Intermediates/Ni/100 CH2O3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-283.54733972; eV
	18-Jun-2024	/Transition_states/Ru/0001 0021+0000-0011+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-
	25-Jun-2024	/Intermediates/Cd/0001 HO	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	22-Apr-2024	/FASnCl3/pseudo-cubic/PBEsol HSE06-SOC	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-72.16897676; eV
	22-Apr-2024	/FASnCl3/pseudo-cubic/PBE Optimization	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Geometry optimization	DFT	-	-59.68429825; eV
	22-Apr-2024	/CsSnI3/cubic/PBE Optimization	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Geometry optimization	DFT	-	-15.24213564; eV
	26-Aug-2024	geom64_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9635153; Eh
	6-Sep-2024	/PBE/AsMo As00Mo03O10-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-4.19076227; Eh

Results 57141-57150 of 104126 (Search time: 0.034 seconds).