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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Apr-2023	/outer-shell-CO2-activation PdMLPt(111)-(3x3)-K-HCOO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-364.79451178; eV
	30-Aug-2018	small_basis_TS-A-5-6-I_NiITMe2_IPh_ossts_fIMes_t_opt_fix	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G*	-1179.39174386; Eh
	30-Aug-2018	small_basis_TS-D-2-3-Cl_NiIPhen2_eta2_PhCl_scan_s18ets	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G*	-2237.90295085; Eh
	30-Aug-2018	small_basis_TS-C-5-6-Cl_NiIXy2_ClPh_spt	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31G*	-2552.42692072; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET 7	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-1877.78424617; Eh
	30-Aug-2018	small_basis_COD_COD_twistboat_gecp	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G*	-312.045740768; Eh
	30-Aug-2018	small_basis_THFrad_THF_rad_g	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G*	-231.800743657; Eh
	18-Sep-2019	/F2F_20th-September-2019_ETH//F2F_20th-September-2019_ETH Au_CeO2 DMCd+TDAd_Au100CeO2	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1598.38827846; eV
	2-Aug-2018	MDsnap_mono_4840	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2215.11462129; eV
	13-Apr-2023	/outer-shell-CO2-activation PdMLPt(111)-(3x3)-K-OH-H-CO2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-359.21173627; eV

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