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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Nov-2025	Tc2OCl8K4_2H2O_singlet	Hosseini, Farzaneh	AMS; 2021.101; r94406	Geometry optimization	PBE	-	-85.376773; eV
	16-Jan-2026	/FG_dataset/group3N/pd/111 pd-4bN3-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-328.26192502; eV
	16-Jan-2026	/FG_dataset/group3N/pd/111 pd-4bN4-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-328.36729746; eV
	16-Jan-2026	/FG_dataset/aromatics/rh/111 rh-7801-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-428.75616658; eV
	14-Nov-2025	Tc2OCl8_seplet	Hosseini, Farzaneh	AMS; 2021.101; r94406	Geometry optimization	PBE	-	-88.599178; eV
	26-Aug-2025	/bases/cc_pvtz_d3bj/Cl2 opt_se-met_2Cl	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization Minimum	DFT	cc-pvtz	-3401.97453059; Eh
	26-Aug-2025	/bases/cc_pvtz_d3bj/SH opt_SH	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization Minimum	DFT	cc-pvtz	-398.85274598; Eh
	26-Aug-2025	/bases/cc_pvtz_d3bj/Cl opt_Cl	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Single point	DFT	cc-pVTZ	-460.29750822; Eh
	25-Sep-2025	/HFIP_mechanism I8	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-452.925230132; Eh
	25-Sep-2025	/side_reactions I5	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-864.396921577; Eh

Results 85801-85810 of 104079 (Search time: 0.052 seconds).