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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
24-Jul-2019	/pm7/propylene_carbonate hemicarbonate	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-0.388629199435; Eh
31-Aug-2016	t24	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-3101.67736947; Eh
31-Aug-2016	t11	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-3101.68400747; Eh
31-Aug-2016	t7	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-3101.69242478; Eh
17-Jul-2019	NEB_O_N2O	Jover Modrego, Jesús	vasp; 5.2.12; 11Nov11 complex	Geometry optimization	DFT	-	-756.020035; eV
17-Jul-2019	Fe_ONO	Jover Modrego, Jesús	vasp; 5.2.12; 11Nov11 complex	Geometry optimization	DFT	-	-749.741226; eV
17-Jul-2019	Fe-O	Jover Modrego, Jesús	vasp; 5.2.12; 11Nov11 complex	Geometry optimization	DFT	-	-735.483206; eV
17-Jul-2019	Fe_NO2	Jover Modrego, Jesús	vasp; 5.2.12; 11Nov11 complex	Geometry optimization	DFT	-	-749.809964; eV
17-Jul-2019	NO	Jover Modrego, Jesús	vasp; 5.2.12; 11Nov11 complex	Geometry optimization	DFT	-	-12.319722; eV
17-Jul-2019	Mn_NNOO	Jover Modrego, Jesús	vasp; 5.2.12; 11Nov11 complex	Geometry optimization	DFT	-	-758.235751; eV

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