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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Oct-2020	/Rh/FreeCopes/3a MM2-11-cisdivinyl-to-CHDprod-TSdef-more	Armengol i Relats, Helena	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-
	16-Oct-2020	/Rh/FreeCopes/3s_ MM2-62-Me4CpCycloprop_min-optfreq	Armengol i Relats, Helena	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-
	16-Oct-2020	/Rh/FreeCopes/3s MM2-63-M4CpCHD_min-optfreq	Armengol i Relats, Helena	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-
	16-Oct-2020	/Rh/FreeCopes/3r MM2-57-CpCHD_min-optfreq	Armengol i Relats, Helena	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-
	30-Sep-2021	/DCM/TS_DCM ch3f-sh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-538.714840468; Eh
	29-Nov-2021	/Lattice-incorporations/Surface Ni-3	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1094.16942315; eV
	29-Nov-2021	/Lattice-incorporations/Surface Co-3	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1096.37845518; eV
	29-Sep-2025	/Single-points/PBE-111kp/Ovac_surface-pristine-like cl-m-t-zro2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Single point	DFT	-	-1456.82560268; eV
	18-Feb-2021	/ORCA_DLPNO/o_Nitrotoluene TS_Peroxo_Break	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.53813067; Eh
	18-Feb-2021	/ORCA_DLPNO/o_Nitrotoluene Carbonate	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.76486890; Eh

Results 26711-26720 of 103529 (Search time: 0.016 seconds).