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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Nov-2024	04-TpBrCF3_2Ag-Int-II	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3393.89978113; Eh
	10-Aug-2024	/beyond-Ag Au(111)-(3x3)-BMIM-CO2CH3-BMIM+H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	12-Aug-2024	/Ni_F_Ni_1/111_001/2_layer/adsorption/CH3COCH2 opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-468.18621247; eV
	12-Aug-2024	/Ni_F_Ni_1/111_001/2_layer/adsorption/CH2CH2 opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-448.36562393; eV
	12-Aug-2024	/Ni_F_Ni_1/111_001/2_layer/adsorption/CH2CO opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-447.68340078; eV
	12-Aug-2024	/Ni_F_Ni_1/111_001/1_layer/adsorption/slab opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-349.58322370; eV
	10-Aug-2024	/beyond-Ag Cu(111)	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	7-Nov-2024	/Reactivity cube75-1-clean	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-458.65603584; eV
	14-Aug-2024	C60CPH-66-La-Int	Cui, Chengxing	Gaussian; 16; EM64L-G16RevA.03	Geometry optimization Minimum	UM062X	6-31G(D,P) SDD GENECP	-2914.93782403; Eh
	14-Aug-2024	C60CPH-66-La-P	Cui, Chengxing	Gaussian; 16; EM64L-G16RevA.03	Geometry optimization Minimum	UM062X	6-31G(D,P) SDD GENECP	-2914.97471525; Eh

Results 1011-1020 of 100136 (Search time: 0.003 seconds).