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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Mar-2021	/Tungsten/W3O10_2H W3O10_2H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-4.28198562; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3och2ch3 ch3och2ch3-i_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-205.986426631; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3och2ch3 ch3och2ch3-cn_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-287.396510980; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3och2ch3 ch3och2ch3-f_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-294.434980880; Eh
	2-Mar-2021	/Tungsten/W5O19_0H W5O19_0H	Petrus, Enric	ADF; 2019	Single point	PBE	TZP	-
	24-Jan-2020	/opt/Rh/CH3 hcp1	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-270.12369357; eV
	24-Jan-2020	/opt/Rh/H fcc	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-254.28160069; eV
	24-Jan-2020	/opt/Pt/H fcc	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-216.26235378; eV
	19-Jan-2022	/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-CH2-C(CH3)2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-441.27739008; eV
	29-Jul-2021	i221104+i110101-i33110a+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-167.59661090; eV

Results 16511-16520 of 103542 (Search time: 0.011 seconds).