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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Jun-2021	/redCO2 In(001)-COOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-139.54776688; eV
	30-Sep-2021	/DCM/TS_DCM ch3OTf-ph2-ts_6311+Gd_ch2cl2-1	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1344.20170696; Eh
	4-Sep-2023	TSK1-4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-869.591412621; Eh
	30-Sep-2021	/DCM/TS_DCM ch3hcooo-hcooo-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-568.754897517; Eh
	6-Feb-2025	/KSnBr3_Pm3m OPT	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Geometry optimization	DFT	-	-16.49321550; eV
	13-Jan-2026	/Lindqvist/Ta/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	6-31G LANL2DZ GENECP*	-1779.2920202; Eh
	3-Feb-2021	/CO-frequencies Cu(100)-3sqrt2xsqrt2-4CO-2T2B-67ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-146.71464708; eV
	3-Feb-2021	/CO-frequencies Cu(100)-5x2-8CO-2T6B-80ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-264.81236662; eV
	3-Feb-2021	/CO-frequencies frq-Cu(100)-2sqrt2xsqrt2-2CO-B-50ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-349.48235354; eV
	16-Feb-2021	/CO2-adsorption CO₂-au-H2O-Li-CO2-t-5943-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1425.65981232; eV

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