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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/Ru/10m11 O_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Os/0001 2511-1211+1301	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	16-Jan-2026	/FG_dataset/amidines/cd/0001 cd-4aZ1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-126.56545011; eV
	19-Mar-2026	/SiTaW Si01Ta02W07O34-2H-iso-3600	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-15.21748438; Eh
	19-Mar-2026	/SiTaW Si01Ta01W05O22-0H-iso-96	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-9.69524815; Eh
	25-Jun-2024	/Intermediates/Pd/110 C3H8N2_7	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-429.83025773; eV
	25-Jun-2024	/Intermediates/Ir/110 C2H6N2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-656.09477010; eV
	25-Jun-2024	/Intermediates/Cu/110 C4H8O_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-324.10970838; eV
	6-Sep-2024	/BP86/Nb Nb01O05-5H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	6-Sep-2024	/BP86/Nb Nb02O07-0H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-

Results 28251-28260 of 103542 (Search time: 0.016 seconds).