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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Sep-2024	/Mec_Figure-S9_S8-triplet s8-singlet-TS3n	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-3606.95139578; Eh
	9-Sep-2024	/Mec_Figure-S9_S8-triplet s8-triplet-INT2o	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UwB97XD	GEN	-3606.94146329; Eh
	14-Oct-2024	/Cu_Metal/Cu_111/CO2_Vert_Scan d180	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-269.09155438; eV
	14-Oct-2024	/Cu_Metal/Cu_111/CO2_Vert_Scan d170	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-268.66477038; eV
	14-Oct-2024	/Cu_Metal/Cu_111/CO2_Vert_Scan d190	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-269.35273704; eV
	14-Oct-2024	/Cu_Metal/Cu_111/CO2_Vert_Scan d240	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-269.80884784; eV
	14-Oct-2024	/Cu_Metal/Cu_111/CO2_Vert_Scan d200	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-269.51910458; eV
	14-Oct-2024	/Cu_Metal/Cu_111/CO2_Vert_Scan d220	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-269.70832068; eV
	20-Mar-2025	/MechanismB_Bromide I6-B	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-3046.90667817; Eh
	20-Mar-2025	/MechanismB_Bromide TS3B	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-3046.90434709; Eh

Results 1481-1490 of 2579 (Search time: 0.001 seconds).