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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Jun-2021	/redCO2 In(001)-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-113.52104661; eV
	30-Sep-2021	/DCM/TS_DCM ch3hcooo-f-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-404.268683959; Eh
	6-Jun-2021	/redCO2 Pd(111)-In-surf-CO-fcc-3Pd-fixed-surface	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-338.53386950; eV
	3-Feb-2021	/CO-frequencies Cu(100)-c5sqrt2xsqrt2-6CO-2T4B-60ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-234.34197060; eV
	3-Feb-2021	/CO-frequencies Cu(100)-5x2-8CO-6T2B-80ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-264.89534886; eV
	6-Jun-2021	/redCO2 Pd(111)-In-surf-H-fcc-3Pd-2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-325.61418725; eV
	16-Feb-2021	/CO2-adsorption CO₂-au-H2O-Na-CO2-t-5912-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1422.86596931; eV
	3-Feb-2021	/CO-frequencies Cu(100)-2x2-CO-cB-50ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-87.45704055; eV
	3-Feb-2021	/CO-frequencies frq-Cu(100)-3x3-CO-T-11ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-565.22007400; eV
	3-Feb-2021	/CO-frequencies frq-Cu(100)-2x2-CO-B-25ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-286.23324983; eV

Results 58491-58500 of 104126 (Search time: 0.034 seconds).