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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Apr-2020	HCOO_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	-	-563.44285875; eV
	27-Apr-2020	COOH_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	-	-562.50323534; eV
	6-Aug-2020	/freq/intermediates/Ru/CH2F top	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-314.79691986; eV
	30-Sep-2021	/Water/TS_water ch3ash2-nhcho-ts_6311+Gd_ch2cl2_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2446.40322069; Eh
	27-Apr-2020	/Ni_nanoparticle-dens_CO/Ni(111) Ni(111)-co-12_16ML	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-541.68598355; eV
	27-Apr-2020	/Ni_nanoparticle-dens_CO/Ni(211) Ni(211)-co_5_12ML	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-342.84570717; eV
	14-May-2026	/MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Au/hollowti hollowti	George, Gibu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-509.28017477; eV
	27-Apr-2020	HCOO_on_Pb_of_AuIsland	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only	Geometry optimization	DFT	-	-587.86863514; eV
	27-Apr-2020	HCO_on_Pb_of_AuIsland	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only	Geometry optimization	DFT	-	-554.51385530; eV
	27-Apr-2020	COH_on_Pb_of_AuIsland	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only	Geometry optimization	DFT	-	-554.26527336; eV

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