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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
13-Jun-2024	TEA	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def2-SVP	-371.1949804366; Eh
2-Aug-2024	teoa_cat-rad	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UwB97XD	CC-PVDZ GEN	-517.730271666; Eh
2-Aug-2024	teoa_rad	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UwB97XD	CC-PVDZ GEN	-517.275231321; Eh
2-Aug-2024	teoa_enol	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	CC-PVDZ GEN	-516.706795481; 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
2-Aug-2024	teoa	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	CC-PVDZ GEN	-517.930267055; Eh
6-Sep-2024	/M06L/W W05O17-2H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
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

Results 79521-79530 of 104126 (Search time: 0.047 seconds).