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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Jan-2022	/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH2CH(CH3)2-U-1_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-457.41189485; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH2CH(CH3)2-U-3_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-366.81179806; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH2-CHCH2CH3-PBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-453.10380207; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH2-CHCH2CH3-BEEF	Dattila, Federico	vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex	Geometry optimization	DFT	-	-369.50457589; eV
	27-Jun-2023	SP_tsE-F5	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1819.3525466; Eh
	16-Oct-2020	/Au_Cp TSXa-XIa	Armengol i Relats, Helena	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-
	16-Oct-2020	/Au_Cp Xb	Armengol i Relats, Helena	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-
	4-Sep-2023	TSP1-7	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-1100.65356358; Eh
	16-Oct-2020	/Au_Cp TSXa-XIIa	Armengol i Relats, Helena	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-
	16-Oct-2020	/Au_Cp TSXb-XIb	Armengol i Relats, Helena	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-

Results 26631-26640 of 103529 (Search time: 0.015 seconds).