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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2025	/bases/aug_cc_pvtz_s_dispersao/SH2 opt_se-met_2SH	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization	DFT	aug-cc-pvtz	-3279.12665449; Eh
	26-Feb-2025	/test_calculations/T100 Mo07O23_0H	Junkers, Laura S.	AMS; 2021.101; r94406	Frequencies	PBE	-	-261.070628; eV
	26-Feb-2025	/test_calculations/T150 Mo01O04_0H	Junkers, Laura S.	AMS; 2021.101; r94406	Frequencies	PBE	-	-47.406952; eV
	26-Feb-2025	/test_calculations/T150 Mo02O07_0H	Junkers, Laura S.	AMS; 2021.101; r94406	Frequencies	PBE	-	-81.039073; eV
	14-Nov-2025	Tc2OCl10_open-shell_NoSymm	Hosseini, Farzaneh	AMS; 2021.101; r94406	Geometry optimization	B3LYP	-	-88.128313; eV
	14-Nov-2025	Tc2OCl10_close-shell	Hosseini, Farzaneh	AMS; 2021.101; r94406	Geometry optimization	B3LYP	-	-85.836302; eV
	14-Nov-2025	Tc2OCl10_open-shell	Hosseini, Farzaneh	AMS; 2021.101; r94406	Geometry optimization	B3LYP	-	-88.128627; eV
	16-Jan-2026	/FG_dataset/group3N/ni/111 ni-39N4-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-320.47233613; eV
	16-Jan-2026	/FG_dataset/aromatics/ru/0001 ru-45N1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-486.78632201; eV
	26-Aug-2025	/semi_empirico/pm3/Cl opt_Cl_(Mauricio_Coutinho_s_conflicted_copy_2018-04-14)	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Single point	pm3	-	-

Results 83951-83960 of 104124 (Search time: 0.058 seconds).