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Collection hits:

Collection Name
Cation_CuCOR

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Sep-2026	/one TBD INT3	Wang, Yingying; Bo, Carles; Hugo, Salazar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	wb97xd	6-311G(D,P)	-1320.00087233; Eh
	8-Sep-2026	/one TBD TS2	Wang, Yingying; Bo, Carles; Hugo, Salazar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	wb97xd	6-311G(D,P)	-1319.98718370; Eh
	8-Sep-2026	/one TBD TS4	Wang, Yingying; Bo, Carles; Hugo, Salazar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	wb97xd	6-311G(D,P)	-1319.97709739; Eh
	9-Sep-2026	/Cu_100/cation/OH_fcc_i/K K	DÃaz LÃ³pez, EstefanÃa	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-396.07702991; eV
	9-Sep-2026	/Cu_100/cation+water/CO_OH_coadsorption/Cs+5H2O+OH+CO Cs+5H2O+OH+CO	DÃaz LÃ³pez, EstefanÃa	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-486.28357370; eV
	9-Sep-2026	/Cu_100/cation+water/CO_OH_coadsorption/Li+3H2O+OH+CO Li+3H2O+OH+CO	DÃaz LÃ³pez, EstefanÃa	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-457.66050121; eV
	9-Sep-2026	/Cu_100/cation+water/CO_OH_coadsorption/K+4H2O+OH+CO K+4H2O+OH+CO	DÃaz LÃ³pez, EstefanÃa	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-471.83515068; eV
	9-Sep-2026	/Cu_100/cation+water/OH_top_iv/Cs+5_H2O_ Cs+5_H2O_	DÃaz LÃ³pez, EstefanÃa	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-470.47286381; eV
	9-Sep-2026	/Cu_100/cation+4OH/Cs+3_H2O_ Cs+3_H2O_	DÃaz LÃ³pez, EstefanÃa	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-473.67653369; eV

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