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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Oct-2020	/Rh/FreeCopes/TS_3i__3i MM2-54-MeOIGfromCHD-maxstep5_TSopt	Armengol i Relats, Helena	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-
	16-Oct-2020	/Rh/FreeCopes/3u MM2-67-H4butadieneCHD_optfreq	Armengol i Relats, Helena	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-
	30-Sep-2021	/DCM/TS_DCM ch3sh-br-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-452.038961785; Eh
	30-Sep-2021	/DCM/TS_DCM ch3sh-och3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-553.958626114; Eh
	29-Nov-2021	/Lattice-incorporations/Surface Ir-3	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1098.11175769; eV
	29-Nov-2021	/Lattice-incorporations/Surface Ir-4	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1097.68519708; eV
	29-Nov-2021	/Lattice-incorporations/Surface Co-4	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1096.79173480; eV
	16-Oct-2020	/Rh/FreeCopes/TS_3w__3w MM2-51-Me4-to-CHD-IGfromCHD-TS-opt	Armengol i Relats, Helena	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-
	16-Oct-2020	/Rh/FreeCopes/3a_ MM2-12-cisdivinyl-to-CHDprod-TSdef-less	Armengol i Relats, Helena	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-
	16-Oct-2020	/Rh/FreeCopes/3t_ MM2-73-cisCHD-to-CHDCHD-TS-TS-more	Armengol i Relats, Helena	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-

Results 26721-26730 of 103529 (Search time: 0.018 seconds).