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Browsing by Author Roser, Morales

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
23-Apr-2018	/ADF17_calculations/electrochemistry Siii_neutral	Roser, Morales	ADF; 2017	Geometry optimization	DFT	TZP	-26.41488913; Eh
23-Apr-2018	/ADF17_calculations/electrochemistry Siii_ox1	Roser, Morales	ADF; 2017	Geometry optimization	DFT	TZP	-26.23374829; Eh
23-Apr-2018	/ADF17_calculations/electrochemistry Siii_ox2	Roser, Morales	ADF; 2017	Geometry optimization	DFT	TZP	-26.02486217; Eh
23-Apr-2018	/ADF17_calculations/electrochemistry Siii_red1	Roser, Morales	ADF; 2017	Geometry optimization	DFT	TZP	-26.56469589; Eh
23-Apr-2018	/ADF17_calculations/electrochemistry Siii_red2	Roser, Morales	ADF; 2017	Geometry optimization	DFT	TZP	-26.67730035; Eh
23-Apr-2018	/ADF17_calculations/Opt Si_freqs	Roser, Morales	ADF; 2017	Single point Minimum	DFT	TZP	-
23-Apr-2018	/ADF17_calculations/Opt Si_opt	Roser, Morales	ADF; 2017	Geometry optimization	DFT	TZP	-26.40950289; Eh
23-Apr-2018	/ADF17_calculations/Opt Sii_freqs	Roser, Morales	ADF; 2017	Single point TS	DFT	TZP	-
23-Apr-2018	/ADF17_calculations/Opt Sii_opt	Roser, Morales	ADF; 2017	Geometry optimization	DFT	TZP	-26.40690239; Eh
23-Apr-2018	/ADF17_calculations/Opt Siii_freqs	Roser, Morales	ADF; 2017	Single point Minimum	DFT	TZP	-
23-Apr-2018	/ADF17_calculations/Opt Siii_opt	Roser, Morales	ADF; 2017	Geometry optimization	DFT	TZP	-26.40932045; Eh
23-Apr-2018	/ADF17_calculations/Opt Siv_opt	Roser, Morales	ADF; 2017	Geometry optimization	DFT	TZP	-26.40932319; Eh
12-Sep-2017	/Gaussian09_calculations/opt SI_opt	Roser, Morales	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UBP86	6-31g(d,p); SDD	-4002.85870815; Eh
12-Sep-2017	/Gaussian09_calculations/opt SI_raman	Roser, Morales	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	UBP86	6-31g(d,p); SDD	-4002.85874846; Eh
12-Sep-2017	/Gaussian09_calculations/opt SIII_opt	Roser, Morales	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UBP86	6-31g(d,p); SDD	-4002.85870815; Eh
12-Sep-2017	/Gaussian09_calculations/opt SIII_raman	Roser, Morales	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	UBP86	6-31g(d,p); SDD	-4002.85950655; Eh
8-May-2018	/Sc3N@C80 Sc3N@C80_2	Roser, Morales	ADF; 2017	Geometry optimization	DFT	TZP	-62.44533274; Eh
5-Dec-2016	th@c82_app1_39706	Roser, Morales	ADF; 2013; 01	Geometry optimization	DFT	TZP	-26.44428706; Eh
5-Dec-2016	th@c82_ipr5	Roser, Morales	ADF; 2013; 01	Geometry optimization	DFT	TZP	-26.49249781; Eh
5-Dec-2016	th@c82_ipr6	Roser, Morales	ADF; 2013; 01	Geometry optimization	DFT	TZP	-26.49173517; Eh

Showing results 1 to 20 of 41 next >