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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Apr-2026	/redCO2 Cu(100)(3x3)-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 16 2021 11:12:10) complex	Geometry optimization	DFT	-	-176.39439070; eV
	29-Apr-2026	/redCO2 Cu(100)(3x3)-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 16 2021 11:12:10) complex	Geometry optimization	DFT	-	-160.67270455; eV
	23-Apr-2026	63-TpBrCF32Cu-MAC	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	B3LYP	SDD 6-31G(D,P) GEN	-10886.3806712; Eh
	23-Apr-2026	61-TpBrCF32Cu-NCMe	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	B3LYP	SDD 6-31G(D,P) GEN	-10767.2382075; Eh
	23-Apr-2026	60-TpiPr2Cu-MAC	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	B3LYP	SDD 6-31G(D,P) GEN	-1859.57427477; Eh
	23-Apr-2026	59-TpiPr2Cu-NCMe	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	B3LYP	SDD 6-31G(D,P) GEN	-1740.44244276; Eh
	23-Apr-2026	62-TpBrCF32Cu	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	B3LYP	SDD 6-31G(D,P) GEN	-10634.4322514; Eh
	23-Apr-2026	56-TpMe2Cu-NCMe	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	B3LYP	SDD 6-31G(D,P) GEN	-1268.59481805; Eh
	23-Apr-2026	58-TpiPr2Cu	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	B3LYP	SDD 6-31G(D,P) GEN	-1607.64244494; Eh
	29-Apr-2026	/redCO2 Ag(211)(3x3)-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 16 2021 11:12:10) complex	Geometry optimization	DFT	-	-118.73504030; eV

Results 2351-2360 of 2385 (Search time: 0.001 seconds).