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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Jun-2024	TEA	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def2-SVP	-371.1949804366; Eh
	2-Aug-2024	teoa_ald	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	CC-PVDZ GEN	-516.720295776; Eh
	2-Aug-2024	teoa_cat	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	CC-PVDZ GEN	-517.164274961; Eh
	2-Aug-2024	hteoa	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	CC-PVDZ GEN	-518.411984761; Eh
	7-Nov-2024	/Reactivity octa50-2-clean	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-558.14112400; eV
	14-Aug-2024	C60CPH-66-La3+-Int	Cui, Chengxing	Gaussian; 16; EM64L-G16RevA.03	Geometry optimization Minimum	RM062X	6-31G(D,P) SDD GENECP	-2913.98745322; Eh
	14-Aug-2024	C60CPH-66-La3+-P	Cui, Chengxing	Gaussian; 16; EM64L-G16RevA.03	Geometry optimization Minimum	RM062X	6-31G(D,P) SDD GENECP	-2914.00237136; Eh
	14-Aug-2024	C60CPH-66-La3+-TS	Cui, Chengxing	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM062X	6-31G(D,P) SDD GENECP	-2913.96750174; Eh
	8-Nov-2024	75-Rh2-Ac4-C-Ph-CO2Et-CH4_Ethoxy_TS	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Structure	RB3LYP	6-31G(D,P) LANL2DZ GEN	-1711.22386484; Eh
	12-Aug-2024	/Ni_F_Ni_1/111_001/2_layer/adsorption/CH3CH2O test	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-459.27985888; eV

Results 2121-2130 of 100136 (Search time: 0.004 seconds).