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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Feb-2021	/Gas TS_Peroxo_Break	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.324715507; Eh
	18-Feb-2021	/Gas TS_Decomp	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.487476522; Eh
	18-Feb-2021	/Gas Carbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.519748172; Eh
	18-Feb-2021	/Gas Py	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-248.252299809; Eh
	26-Jun-2020	ZnNiFeO4_001_Fe_O_in2	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-161842.323307; eV
	26-Jun-2020	c00041_out1_001_5b_in2	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-193694.663849; eV
	26-Jun-2020	ZnNiFeO4_001_in2	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-161409.000806; eV
	26-Jun-2020	c00041_out1_001_5_in2	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-193695.720483; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CHCH(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	-	-441.00813030; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CHCH(CH3)2-revPBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-412.11867617; eV

Results 58241-58250 of 104126 (Search time: 0.034 seconds).