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Showing results 15077 to 15096 of 25648 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
10-May-2016	/optimised_half_capsules SB	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-29.63177915; Eh
31-Jan-2017	Optimization_and_Frequencies_part_1	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBE1PBE	D95(d); SDD	-4259.64360019; Eh
31-Jan-2017	Optimization_and_Frequencies_part_2	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBE1PBE	D95(d); SDD	-4259.64360059; Eh
26-Sep-2016	/organic 2H2O	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d)	-152.749167364; Eh
26-Sep-2016	/organic benzene	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d)	-232.071401356; Eh
26-Oct-2017	/Organic_path_a 1a	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization TS	DFT	DZP	-
26-Oct-2017	/Organic_path_a 1a_	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization TS	DFT	DZP	-4.05149871; Eh
26-Oct-2017	/Organic_path_a 2a	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization TS	DFT	DZP	-4.15348850; Eh
26-Oct-2017	/Organic_path_a 2a_	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization TS	DFT	DZP	-4.15547296; Eh
26-Oct-2017	/Organic_path_a TSa	Bandeira, Nuno	ADF; 2013; 01	TS	DFT	DZP	-4.02814516; Eh
26-Oct-2017	/Organic_path_a TSa_	Bandeira, Nuno	ADF; 2013; 01	TS	DFT	DZP	-4.02771758; Eh
26-Oct-2017	/Organic_path_b 1b	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization TS	DFT	DZP	-4.04401733; Eh
26-Oct-2017	/Organic_path_b 1b_	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization TS	DFT	DZP	-4.05331892; Eh
26-Oct-2017	/Organic_path_b 2b	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization TS	DFT	DZP	-4.15845512; Eh
26-Oct-2017	/Organic_path_b 2b_	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization TS	DFT	DZP	-4.14947249; Eh
26-Oct-2017	/Organic_path_b TSb	Bandeira, Nuno	ADF; 2013; 01	TS	DFT	DZP	-4.02593799; Eh
26-Oct-2017	/Organic_path_b TSb_	Bandeira, Nuno	ADF; 2013; 01	TS	DFT	DZP	-4.02207163; Eh
29-Oct-2019	orig_epoxide	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G(D,P)	-462.300782036; Eh
11-Feb-2019	Os-0000	García Muelas, Rodrigo	vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex	Geometry optimization	DFT	-	-518.61939974; eV
21-Jun-2017	Os-0011	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-526.35897338; eV

Showing results 15077 to 15096 of 25648 < previous next >