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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Sep-2026	/Cu_100/reconstructed/OH_top_i/freq freq	DÃaz LÃ³pez, EstefanÃa	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Frequencies	DFT	-	-393.17536154; eV
	10-Sep-2026	/Cu_111/reconstructed/OH_hcp_2/freq freq	DÃaz LÃ³pez, EstefanÃa	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Frequencies	DFT	-	-329.30857127; eV
	10-Sep-2026	/Cu_100/planar/4Cu_adatom 4Cu_adatom	DÃaz LÃ³pez, EstefanÃa	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-398.88938086; eV
	10-Sep-2026	/Cu_100/cation+4OH cation+4OH	DÃaz LÃ³pez, EstefanÃa	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-426.63839402; eV
	10-Sep-2026	/Cu_111/planar/OH_hcp/freq freq	DÃaz LÃ³pez, EstefanÃa	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Frequencies	DFT	-	-331.12769501; eV
	10-Sep-2026	/Cu_100/planar/alone alone	DÃaz LÃ³pez, EstefanÃa	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-383.46456204; eV
	10-Sep-2026	/various 1,2-diols/trans-cyclohexane diol/RR RR-cyclic-carbonate	Wang, Yingying; Bo, Carles; Hugo, Salazar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	wb97xd	6-311G(D,P)	-498.453785206; Eh
	10-Sep-2026	/various 1,2-diols/trans-cyclohexane diol/SS SS-cyclic-carbonate	Wang, Yingying; Bo, Carles; Hugo, Salazar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	wb97xd	6-311G(D,P)	-498.453785206; Eh
	10-Sep-2026	/various 1,2-diols/cis-(meso)-cyclohexane diol cyclic-carbonate	Wang, Yingying; Bo, Carles; Hugo, Salazar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	wb97xd	6-311G(D,P)	-498.460827812; Eh
	10-Sep-2026	/various 1,2-diols/trans-cyclohexane diol/RR Cat-C	Wang, Yingying; Bo, Carles; Hugo, Salazar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	wb97xd	6-311G(D,P)	-494.801339142; Eh

Results 104431-104440 of 104445 (Search time: 0.06 seconds).