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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-Feb-2025	ts-br-abstraction-cyc	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ GEN	-5364.0864194; Eh
3-Feb-2025	bromobiphenyl	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-3037.1183927; Eh
3-Feb-2025	prod-cyccyc	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-470.7601942; Eh
11-Apr-2025	B	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVDZ LANL2DZ GEN	-4878.55791395; Eh
11-Apr-2025	A	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVDZ LANL2DZ GEN	-4090.53258099; Eh
11-Apr-2025	TS1	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	CC-PVDZ LANL2DZ GEN	-4878.52767785; Eh
11-Apr-2025	1aa	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-787.968492895; Eh
17-Jul-2025	IrIII_S1_m06	Li, Yingzi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RM06; TD-FC	GENECP	-2941.8552243; Eh
17-Jul-2025	IrIII_m06	Li, Yingzi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RM06	GENECP	-2941.8663176; Eh
22-Jul-2025	of_Cu2Cl4-sing_20250722194149	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-5122.77251789456113; Eh

Results 11701-11710 of 12842 (Search time: 0.008 seconds).