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Browsing by Subject Schiff bases

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Showing results 1 to 15 of 15

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Sep-2019	CO2	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	DZP	-0.82216804; Eh
	18-Sep-2019	PhNCO	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	DZP; SZ	-3.61343158; Eh
	18-Sep-2019	/Profile_1 step_B	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZP; DZP; SZ	-34.78387269; Eh
	18-Sep-2019	/Profile_1 step_C	Bandeira, Nuno	ADF; 2017	Geometry optimization	DFT	TZP; DZP; SZ	-34.74659411; Eh
	18-Sep-2019	/Profile_1 step_D	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZP; DZP; SZ	-34.80248893; Eh
	18-Sep-2019	/Profile_1 TS_B	Bandeira, Nuno	ADF; 2017	TS	DFT	TZP; DZP; SZ	-34.73114135; Eh
	18-Sep-2019	/Profile_1 TS_C	Bandeira, Nuno	ADF; 2017	TS	DFT	TZP; DZP; SZ	-34.72515028; Eh
	18-Sep-2019	/Profile_2 step_G	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZP; DZP; SZ	-31.98485862; Eh
	18-Sep-2019	/Profile_2 step_H	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZP; DZP; SZ	-31.93808950; Eh
	18-Sep-2019	/Profile_2 step_I	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZP; DZP; SZ	-31.99231928; Eh
	18-Sep-2019	/Profile_2 TS_G	Bandeira, Nuno	ADF; 2017	TS	DFT	TZP; DZP; SZ	-31.92718813; Eh
	18-Sep-2019	/Profile_2 TS_H	Bandeira, Nuno	ADF; 2017	TS	DFT	TZP; DZP; SZ	-31.91542946; Eh
	18-Sep-2019	U_di-imide_complex	Bandeira, Nuno	ADF; 2017	Geometry optimization	DFT	TZP; DZP; SZ	-33.95245448; Eh
	18-Sep-2019	UO2_complex	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZP; DZP; SZ	-28.35056548; Eh
	18-Sep-2019	Uoxo_complex	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZP; DZP; SZ	-31.15074571; Eh

Showing results 1 to 15 of 15