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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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
	13-May-2025	tpInt4ON_triplet	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) GENECP	-2394.65132270; Eh
	31-Mar-2025	/P2W15Mo3_X P2W15Mo3_X_4Mo-O(H)-Wbelt_Wcape-O(H)-WbeltH4cbH_P2W15Mo3_sing	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-6578.17375744; Eh
	18-Dec-2025	I3-Obridge	Masip, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP GEN	-1991.68195209; 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
	20-Mar-2025	/MechanismB_Bromide I4-B	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-3046.95178150; Eh
	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
	20-Mar-2025	/MechanismB_Bromide TS2B	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-3046.90301895; Eh

Results 1761-1770 of 2835 (Search time: 0.001 seconds).