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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Feb-2021	/Dichloromethane Py_Add_Prod	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.504605481; Eh
	27-Apr-2020	/Ni_nanoparticle-dens_CO/Ni(211)-CO-v Vacancy_with_5CO	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-337.03139121; eV
	27-Apr-2020	/Ni_nanoparticle-dens_CO/Ni(211) Ni(211)-co_10_12ML	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-417.73297724; eV
	27-Apr-2020	/Ni_nanoparticle-dens_CO/Ni(211) Ni(211)-co_6_12ML	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-358.88575235; eV
	24-Jan-2020	/opt/Co/CH fcc	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-258.22435715; eV
	8-Jun-2020	/PU1_methoxycarbonylation TS1	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-2010.61656551; eV
	5-May-2020	6L-red-CO3-site-11	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1852.64465485; eV
	26-Jun-2020	NiFeNiO4_001	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-145284.211216; eV
	26-Jun-2020	cube_standard	Chuong Nguyën, Huu	QuantumEspresso; 6.1; 13369	Geometry optimization	PBE	Ultrasoft	-119376.683917; eV
	18-Feb-2021	/Dichloromethane TS_Py_Addition	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.494847800; Eh

Results 16861-16870 of 103542 (Search time: 0.011 seconds).