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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Oct-2020	Cu(100)-E-001	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-47.55877907; eV
	9-Oct-2020	Ni2-In2O3-i04	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1096.00206917; eV
	9-Oct-2020	Ni2-In2O3-i28	García Muelas, Rodrigo	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1127.52761743; eV
	9-Oct-2020	Ni2-In2O3-i29	García Muelas, Rodrigo	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1127.25814997; eV
	9-Oct-2020	Ni2-In2O3-i17	García Muelas, Rodrigo	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1119.84865532; eV
	18-Feb-2021	/ORCA_DLPNO/Tetrahydrofuran TS_Peroxo_Break	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.53241204; Eh
	18-Feb-2021	/ORCA_DLPNO/Pyridine Reactive_Complex	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.62709079; Eh
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-1vac/Zn-subsurf-m-ZnZrOx-1vac m5-m-ZnZrOx-vac-ss-5	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-432.46358525; eV
	30-Sep-2021	/DCM/TS_DCM ch3och2ch3-och2ch3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-348.935961851; Eh
	30-Sep-2021	/DCM/TS_DCM ch3br-sch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-491.353342954; Eh

Results 26831-26840 of 103529 (Search time: 0.017 seconds).