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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-May-2025	h3o2_acetonitrile	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-152.334792908; Eh
	16-Jan-2026	/FG_dataset/carbamate_esters/os/0001 os-49_1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-611.98591216; eV
	16-Jan-2026	/FG_dataset/carbamate_esters/os/0001 os-49_2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-611.62165348; eV
	6-May-2025	co_acetonitrile	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-113.322728497; Eh
	16-Jan-2026	/FG_dataset/oximes/zn/0001 zn-49Y5-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-137.58359612; eV
	16-Jan-2026	/FG_dataset/oximes/zn/0001 zn-49Y4-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-137.52878260; eV
	16-Jan-2026	/FG_dataset/oximes/zn/0001 zn-49Y2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-137.53086294; eV
	16-Jan-2026	/FG_dataset/oximes/zn/0001 zn-49Y3-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-137.37105444; eV
	6-May-2025	DSi-3e_2H_TZ	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ GEN	-7551.2066776; Eh
	6-May-2025	htea_TZ	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-292.9897764; Eh

Results 91741-91750 of 103928 (Search time: 0.042 seconds).