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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Oct-2020	Graphene-covered-Cu(111)	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-44.33200414; eV
	30-Sep-2021	/DCM/TS_DCM ch3cl-sch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-938.403891924; Eh
	9-Oct-2020	Ni2-In2O3-i02-purple	García Muelas, Rodrigo	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1110.88478721; eV
	9-Oct-2020	Ni2-In2O3-i03-purple	García Muelas, Rodrigo	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1110.48436080; eV
	9-Oct-2020	Ni2-In2O3-i26	García Muelas, Rodrigo	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1142.08222038; eV
	9-Oct-2020	Ni2-In2O3-i27	García Muelas, Rodrigo	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1126.89410450; eV
	18-Feb-2021	/ORCA_DLPNO/p_Xylene TS_Peroxo_Break	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.51382600; Eh
	18-Feb-2021	/ORCA_DLPNO/p_Xylene Reactive_Complex	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.62257142; Eh
	18-Feb-2021	/ORCA_DLPNO/p_Xylene Carbonate	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.76156170; Eh
	30-Sep-2021	/DCM/TS_DCM ch3sch3-f-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-578.030264106; Eh

Results 26821-26830 of 103529 (Search time: 0.017 seconds).