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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
26-Aug-2025	/bases/aug_cc_pvtz/Cl_OH opt_se-met_Cl-OH	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization	DFT	aug-cc-pvtz	-3017.57459937; Eh
12-Nov-2025	/sp H3O_sp	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Single point	DFT	6-311+g(d)	-76.82892757; Eh
12-Nov-2025	/sp H2O_sp	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Single point	DFT	6-311+g(d)	-76.42395706; Eh
12-Nov-2025	/opt H2O	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization	DFT	6-311+g(d)	-76.40659938; Eh
12-Nov-2025	/sp OH_sp	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Single point	DFT	6-311+g(d)	-75.93538777; Eh
12-Nov-2025	/opt OH	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization	DFT	6-311+g(d)	-75.78121949; Eh
12-Nov-2025	/opt H3O	Dias da Silva, Gabriela	Orca; 3.0.3; RELEASE	Geometry optimization	DFT	6-311+g(d)	-76.67852621; Eh
16-Jan-2026	/FG_dataset/group3N/pt/111 pt-4bN3-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-369.92372832; eV
16-Jan-2026	/FG_dataset/aromatics/rh/111 rh-8a02-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-445.42458027; eV
14-Nov-2025	Tc2OCl10K4_singlet	Hosseini, Farzaneh	AMS; 2021.101; r94406	Geometry optimization	PBE	-	-71.619221; eV

Results 85171-85180 of 104079 (Search time: 0.05 seconds).