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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-TS2o	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-3606.94356200; Eh
	9-Sep-2024	/Mec_Figure-S9_S8-triplet s8-singlet-TS2n	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-3606.95307764; Eh
	9-Sep-2024	/Mec_Figure-S9_S8-triplet s8-singlet-int1o	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-3606.94918634; Eh
	14-Oct-2024	/Cu_Metal/Cu_111/CO_migration NEB_05	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-262.63860300; eV
	14-Oct-2024	/Cu_Metal/Cu_111/CO_migration NEB_03	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-262.69213740; eV
	14-Oct-2024	/Cu_Metal/Cu_111/CO_migration NEB_04	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-262.64892084; eV
	14-Oct-2024	/Cu_Metal/Cu_111/CO_migration NEB_02	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-262.72668587; eV
	14-Oct-2024	/Cu_Metal/Cu_111/CO_migration NEB_01	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-262.76022891; eV
	9-Sep-2024	/Mec_Figure-S9_S8-triplet s8-singlet-INT1n	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-3606.96008761; Eh
	9-Sep-2024	/Mec_Figure2_S8-F_anion Product_O	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-1218.00018452; Eh

Results 1501-1510 of 2579 (Search time: 0.001 seconds).