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Showing results 15349 to 15368 of 18373 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
30-Aug-2018	V	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UBP86	6-31g(d); sdd	-1114.53305168; Eh
22-Dec-2017	vac-O3c_2xMo(V)_2x2	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-472.10047402; eV
22-Dec-2017	vac-O3c_2xMo(V)_3x2	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-713.15948222; eV
22-Dec-2017	vac-O3c_2xMo(V)_3x3	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-1074.17185800; eV
22-Dec-2017	vac-O3c_2xMo5_2x3	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-713.10642456; eV
22-Dec-2017	Vac-Ot_2xMo(V)-DOS	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Single point	-	-	-1072.95355319; eV
22-Dec-2017	vac-Ot_2xMo(V)_2x2	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-473.99689699; eV
22-Dec-2017	vac-Ot_2xMo(V)_2x3	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-713.10642456; eV
22-Dec-2017	vac-Ot_2xMo(V)_3x2	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-714.88948272; eV
22-Dec-2017	vac-Ot_2xMo(V)_3x3	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-1076.11357370; eV
22-Dec-2017	vac-Ot_Mo(IV)-DOS	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Single point	-	-	-1072.94702637; eV
22-Dec-2017	vac-Ot_Mo(IV)_2x2	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-473.86434179; eV
22-Dec-2017	vac-Ot_Mo(IV)_2x3	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-714.72155856; eV
22-Dec-2017	vac-Ot_Mo(IV)_3x2	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-714.70217391; eV
22-Dec-2017	vac-Ot_Mo(IV)_3x3	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-1075.89268020; eV
22-Jun-2018	/Vacancy_formation 2OHt_MoO3_x	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	PBE+U	-	-1083.41291684; eV
22-Jun-2018	/Vacancy_formation 2OHtt_MoO3	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	PBE+U	-	-1091.27880682; eV
22-Jun-2018	/Vacancy_formation clean_surf	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	PBE+U	-	-1083.65661917; eV
22-Jun-2018	/Vacancy_formation H2Ot_MoO3	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	PBE+U	-	-1091.63890549; eV
22-Jun-2018	/Vacancy_formation OHt_OHb_MoO3	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	PBE+U	-	-1091.38336400; eV

Showing results 15349 to 15368 of 18373 < previous next >