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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-May-2025	tfa_deprotonated_TZ	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-526.5594174; Eh
	16-Jan-2026	/FG_dataset/carbamate_esters/os/0001 os-49_5-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-611.37306108; eV
	19-Mar-2026	/SiW Si01W11O39-0H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-17.04835484; Eh
	19-Mar-2026	/SiW Si01W12O40-0H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-17.31730789; Eh
	19-Mar-2026	/SiW Si00W01O04-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-1.80180008; Eh
	2-Jul-2025	/CuOx_testDD/model_2/OCCO OCCO	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-573.74100180; eV
	2-Jul-2025	/CuOx_testDD/model_1/CO38 CO38	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-453.11875392; eV
	2-Jul-2025	/CuOx_testDD/model_2/OH OH	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-550.59458700; eV
	2-Jul-2025	/CuOx_testDD/model_1 model_1	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-462.50583744; eV
	6-May-2025	tea_alkene_TZ	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-291.3057148; Eh

Results 90381-90390 of 103529 (Search time: 0.048 seconds).