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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Apr-2020	/Ni_nanoparticle-dens_CO/Ni(111) Ni(111)-co-11_16ML	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-527.66247705; eV
	27-Apr-2020	CO2_on_O_of_AuIsland	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only	Geometry optimization	DFT	-	-558.04231795; eV
	27-Apr-2020	HCO_on_O_of_AuIsland	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only	Geometry optimization	DFT	-	-554.38182898; eV
	27-Apr-2020	CH_on_O_of_AuIsland	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only	Geometry optimization	DFT	-	-547.89327976; eV
	27-Apr-2020	CO_on_O_of_AuIsland	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only	Geometry optimization	DFT	-	-575.05656084; eV
	30-Sep-2021	/Water/TS_water ch3ash2-och2ch3-ts_6311+Gd_ch2cl2_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2431.53496055; Eh
	27-Apr-2020	/Ni_nanoparticle-dens_CO/Ni(111) Ni(111)-co-15_16ML	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-573.40590988; eV
	27-Apr-2020	/Ni_nanoparticle-dens_CO/Ni(211) Ni(211)-co_1_12ML	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-276.87221381; eV
	27-Apr-2020	CH3_on_O_of_AuIsland	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only	Geometry optimization	DFT	-	-554.34186858; eV
	27-Apr-2020	CH4_on_O_of_AuIsland	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only	Geometry optimization	DFT	-	-554.34186858; eV

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