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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/carbamate_esters/ir/111 ir-37_4-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-483.93734453; eV
	16-Jan-2026	/FG_dataset/oximes/gas 13Y1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-33.13580814; eV
	2-Jul-2025	/CuOx_testDD/model_1/CO48 CO48	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-439.12246273; eV
	2-Jul-2025	/CuOx_testDD/model_1/CHCH CHCH	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-370.13717341; eV
	2-Jul-2025	/CuOx_testDD/model_1/CO2 CO2	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-486.73831207; eV
	2-Jul-2025	/CuOx_testDD/model_1/CCO CCO	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-371.16367095; eV
	2-Jul-2025	/CuOx_testDD/model_1/CHO CHO	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-366.11588949; eV
	6-May-2025	DSi-1e_H_Oc-b-back_FREQ_TZ	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ GEN	-7550.4904448; Eh
	6-May-2025	DSi-1e_FREQ_TZ	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ GEN	-7550.0343027; Eh
	6-May-2025	DSi-2e_2H_TZ	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-7551.0802684; Eh

Results 91751-91760 of 103928 (Search time: 0.052 seconds).