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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-May-2025	tfa	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-526.829965989; Eh
	16-Jan-2026	/FG_dataset/carbamate_esters/ir/111 ir-49_8-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-500.17947921; eV
	16-Jan-2026	/FG_dataset/carbamate_esters/rh/111 rh-13_1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-376.77192548; eV
	16-Jan-2026	/FG_dataset/oximes/gas 49Y5	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-83.32928722; eV
	16-Jan-2026	/FG_dataset/oximes/gas 49Y4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-83.17201205; eV
	17-Jul-2025	IrIII_S1_m06	Li, Yingzi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RM06; TD-FC	GENECP	-2941.8552243; Eh
	17-Jul-2025	IrIII_m06	Li, Yingzi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RM06	GENECP	-2941.8663176; Eh
	6-May-2025	DSi-1e_FREQ	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	LANL2DZ CC-PVDZ GEN	-7548.01525688; Eh
	6-May-2025	DSi-1e_2H	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	-	LANL2DZ CC-PVDZ	-7548.91800801; Eh
	16-Jan-2026	/FG_dataset/carbamate_esters/rh/111 rh-49_8-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-425.88989076; eV

Results 90401-90410 of 103529 (Search time: 0.052 seconds).