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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Mar-2026	/PTaW P01Ta01W08O31-2H-iso-600	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-13.24628510; Eh
	25-Jun-2024	/Intermediates/Ir/110 C4H10N2_9	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-689.85851166; eV
	25-Jun-2024	/Intermediates/Pt/110 C3H7NO_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-482.95108492; eV
	25-Jun-2024	/Intermediates/Pt/110 C7H8_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-508.52754252; eV
	11-Feb-2025	/Mo2O2S2_complexes Mo2O2S2-L1-2e	Buils, Jordi	AMS; 2021.101; r94406	Geometry optimization	BP86	-	-379.060639; eV
	25-Jun-2024	/Intermediates/Au/110 CH5N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	16-Jan-2026	/FG_dataset/group2/gas 4a13	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-80.32768712; eV
	19-Mar-2026	/SiTaW Si01Ta03W06O31-3H-iso-25203	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-13.84698320; Eh
	19-Mar-2026	/SiTaW Si01Ta01W02O13-3H-iso-4	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-5.86339659; Eh
	19-Mar-2026	/SiTaW Si01Ta01W05O22-1H-iso-4	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-9.72243906; Eh

Results 27651-27660 of 103542 (Search time: 0.015 seconds).