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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jan-2026	/FG_dataset/group2b/pt/111 pt-4811-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-355.54052485; eV
	16-Jan-2026	/FG_dataset/amides/ni/111 ni-49X2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-336.67762510; eV
	16-Jul-2025	of_TS-0_5_20250715230634	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization TS	DFT	-	-5205.96762270834188; Eh
	16-Jul-2025	of_I-1a_20250715230621	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-5205.99273723869919; Eh
	16-Jul-2025	of_I-1b_20250715230628	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-4663.20128387843579; Eh
	20-May-2025	E3_wb97xd_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	CC-PVTZ GENECP	-828.621002; Eh
	16-Jan-2026	/FG_dataset/group2b/rh/111 rh-4811-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-406.71384615; eV
	20-May-2025	Me3PAuBr_b3lyp_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1014.0210427; Eh
	20-May-2025	E4_wb97xd_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	CC-PVTZ GENECP	-1593.9296958; Eh
	20-May-2025	Me3PAuBr_bmk_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBMK	CC-PVTZ GENECP	-1011.7452387; Eh

Results 98551-98560 of 103542 (Search time: 0.056 seconds).