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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-U-6_3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-240.46906832; eV
	26-Jun-2020	c00041_out1_001_2_in2	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-193695.720388; eV
	26-Jun-2020	c4_Zn_OOH1	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-194581.595059; eV
	26-Jun-2020	c4_Ni_OOH1	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-194582.474696; eV
	26-Jun-2020	c4_Zn_OH1	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-194147.702101; eV
	26-Jun-2020	c5_Fe_O1	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-194129.006029; eV
	26-Jun-2020	c4_Ni_OH1	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-194146.891591; eV
	26-Jun-2020	c4_Zn_O1	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-194129.121031; eV
	26-Jun-2020	c5	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Single point	PBE	Ultrasoft	-193695.720482; eV
	30-Sep-2021	/Water/adducts_water/add_ch3i ch3i-sch2ch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-528.901608909; Eh

Results 59601-59610 of 104128 (Search time: 0.035 seconds).