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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 1O-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	-	-437.00288631; eV
	19-Jan-2022	/benchmark-defects-OH 4OH-doped-Ni(100)-3x3-CH2-CHCH2CH3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-463.83070471; eV
	19-Jan-2022	/benchmark-defects-OH 3OH-doped-Ni(100)-3x3-CH2-CHCH2CH3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-459.80938283; eV
	29-Jul-2021	i201101+i121102-i322205+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-171.43648729; eV
	16-Jan-2026	/FG_dataset/group2/zn/0001 zn-4804-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-119.68513414; eV
	26-Jun-2020	c5_Ni_OOH1	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-194582.389241; eV
	26-Jun-2020	c5_Ni_OH1	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-194146.917559; eV
	26-Jun-2020	c5_O_H1	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-193713.100297; eV
	26-Jun-2020	c5_Ni_O1	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-194129.738646; eV
	30-Sep-2021	/Water/adducts_water/add_ch3br ch3br-sch2ch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-530.686454984; Eh

Results 58781-58790 of 104126 (Search time: 0.037 seconds).