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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Feb-2021	/ORCA_DLPNO/NitroMethane TS_Peroxo_Break	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.54056714; Eh
	18-Feb-2021	/ORCA_DLPNO/NitroMethane Carbonate	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.76326690; Eh
	16-Oct-2020	/Rh/FreeCopes/3t MM2-73-cisCHD-to-CHDCHD-TS-TS-less	Armengol i Relats, Helena	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-
	16-Oct-2020	/Rh/FreeCopes/3x_ MM2-20-cisCOD-to-CHDCOD-TSdef--more	Armengol i Relats, Helena	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-
	4-Sep-2023	TSP1-4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-1100.65425729; Eh
	30-Sep-2021	/DCM/TS_DCM ch3br-och3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-168.343317337; Eh
	30-Sep-2021	/DCM/TS_DCM ch3och3-sh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-553.958626119; Eh
	29-Nov-2021	/Lattice-incorporations/Surface Au-3	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1090.91616661; eV
	29-Nov-2021	/Lattice-incorporations/Surface Ag-3	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1090.23953158; eV
	18-Feb-2021	/ORCA_DLPNO/o_Nitrotoluene Reactive_Complex	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.62614490; Eh

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