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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Au/100 S	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	2-Feb-2026	/Cu/GC_simulation/4.57/SO4 SO4	Panja, Suraj	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-353.08660336; eV
	2-Feb-2026	/Cu/GC_simulation/5.57/SO4 SO4	Panja, Suraj	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-353.97454299; eV
	2-Feb-2026	/Cu/GC_simulation/5.57/clean clean	Panja, Suraj	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-321.89523200; eV
	2-Feb-2026	/Cu/GC_simulation/4.57/clean clean	Panja, Suraj	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-320.39372058; eV
	2-Feb-2026	/Cu/GC_simulation/4.57/CO CO	Panja, Suraj	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-336.30764770; eV
	2-Feb-2026	/Cu/GC_simulation/5.57/CO CO	Panja, Suraj	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-337.63098564; eV
	2-Feb-2026	/Cu/GC_simulation/4.57/OH OH	Panja, Suraj	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-331.51848658; eV
	2-Feb-2026	/Cu/phonopy_simulation/c2/CHCO/phonopy/024 024	Panja, Suraj	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-
	2-Feb-2026	/Cu/GC_simulation/4.57/H H	Panja, Suraj	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-324.01894090; eV

Results 98221-98230 of 100136 (Search time: 0.059 seconds).