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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
17-Jul-2019	Mn_ONNO	Jover Modrego, Jesús	vasp; 5.2.12; 11Nov11 complex	Geometry optimization	DFT	-	-757.933213; eV
23-Jul-2019	rol2_din2_Pt	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1967.21841450; eV
17-Jul-2019	NEB_1_Mn	Jover Modrego, Jesús	vasp; 5.2.12; 11Nov11 complex	Geometry optimization	DFT	-	-757.706483; eV
17-Jul-2019	Mn-MOF-5	Jover Modrego, Jesús	vasp; 5.2.12; 11Nov11 complex	Geometry optimization	DFT	-	-732.635189; eV
17-Jul-2019	Mn_NO	Jover Modrego, Jesús	vasp; 5.2.12; 11Nov11 complex	Geometry optimization	DFT	-	-745.186292; eV
17-Jul-2019	N2O	Jover Modrego, Jesús	vasp; 5.2.12; 11Nov11 complex	Geometry optimization	DFT	-	-21.418654; eV
17-Jul-2019	NO2	Jover Modrego, Jesús	vasp; 5.2.12; 11Nov11 complex	Geometry optimization	DFT	-	-18.399285; eV
17-Jul-2019	Mn_2NO	Jover Modrego, Jesús	vasp; 5.2.12; 11Nov11 complex	Geometry optimization	DFT	-	-757.767178; eV
24-Jul-2019	/pm7/propylene_carbonate propylene_carbonate	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-0.216763889026; Eh
17-Jul-2019	Mn_NO2_N2O	Jover Modrego, Jesús	vasp; 5.2.12; 11Nov11 complex	Geometry optimization	DFT	-	-773.187976; eV

Results 5611-5620 of 106051 (Search time: 0.006 seconds).