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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Nov-2025	Crystal_Cs_Tc(III)_Tc(IV)_SP0	Hosseini, Farzaneh	AMS; 2021.101; r94406	Geometry optimization	PBE	-	-921.827728; eV
	16-Jan-2026	/FG_dataset/group3N/os/0001 os-27N2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-572.14360610; eV
	16-Jan-2026	/FG_dataset/group3N/os/0001 os-27N1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-572.47500414; eV
	16-Jan-2026	/FG_dataset/aromatics/ru/0001 ru-8a02-b	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-534.73326215; eV
	16-Jan-2026	/FG_dataset/aromatics/ru/0001 ru-8a03-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-534.69829864; eV
	27-Aug-2025	/opt/Se_cys2 Const_Se_cys2	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization	DFT	6-311+g(d)	-3923.55825216; Eh
	27-Aug-2025	/opt/ion_cys ion-cys	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization Minimum	DFT	6-311+g(d)	-721.35439284; Eh
	26-Nov-2024	/fe_n4c0_o2/fe_n4c0_ts1/fe_n4c0_ts1_N2/rel_331 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex	Geometry optimization	DFT	-	-660.32695494; eV
	26-Nov-2024	/fe_n4c0_o2/fe_n4c0_ts2/fe_n4c0_ts2_N2/rel_331 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex	Geometry optimization	DFT	-	-660.50205992; eV
	26-Nov-2024	/fe_n4c0_o2/fe_n4c0_ts2/fe_n4c0_ts2_N4/rel_331 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 30 2024 14:56:07) complex	Geometry optimization	DFT	-	-660.84969521; eV

Results 83981-83990 of 104124 (Search time: 0.052 seconds).