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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-May-2020	4T-red-CO₂-site-14	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1863.19038472; eV
	31-Jan-2020	CuI-pyr	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1957.20226958; eV
	19-Jan-2022	/benchmark-Hubbard NiO(100)-3x3-C-U-3_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-788.77524145; eV
	19-Jan-2022	/benchmark-Hubbard NiO(100)-3x3-C-U-1_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-838.31967989; eV
	26-Aug-2024	geom21_w3_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-3602.3607273; Eh
	26-Aug-2024	geom136_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-535.0222614; Eh
	3-May-2020	dimer_2pyr_scalar	Petrus, Enric	ADF; 2016	Single point	SAOP	TZP	-
	3-May-2020	h2o	Petrus, Enric	ADF; 2016	Geometry optimization	PBE	TZP	-
	30-Sep-2021	/Water/TS_water ch3br-br-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-66.4302824803; Eh
	5-May-2020	4T-red-CO₂-site-15	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1863.27178596; eV

Results 33601-33610 of 104515 (Search time: 0.022 seconds).