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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Oct-2020	/Au_Cp TSIXa-Xa	Armengol i Relats, Helena	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-
	16-Oct-2020	/Au_Cp TSXb-XIIb	Armengol i Relats, Helena	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-
	16-Jan-2026	/FG_dataset/group2/zn/0001 zn-3801-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-111.21370887; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH-C(CH3)2-PBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-448.62341822; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH-C(CH3)2-BEEF	Dattila, Federico	vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex	Geometry optimization	DFT	-	-365.66475182; eV
	18-Feb-2021	/ORCA_DLPNO/Methanol TS_Peroxo_Break	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.56018411; Eh
	18-Feb-2021	/ORCA_DLPNO/Methanol Carbonate	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.76480273; Eh
	28-May-2022	/CuAg Cu(100)-3x3-CH2CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-157.27879926; eV
	16-Oct-2020	/Rh/FreeCopes/TS_3x__3x MM2-17-cisCOD-to-CHDCOD-min-TS-opt	Armengol i Relats, Helena	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-
	16-Oct-2020	/Rh/FreeCopes/3x MM2-21-cisCOD-to-CHDCOD-TSdef--less	Armengol i Relats, Helena	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-

Results 26671-26680 of 103529 (Search time: 0.017 seconds).