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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Nov-2024	/Grand_Canonical Au100_CO3_U-0_6	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-
	28-Nov-2024	/Grand_Canonical Au100_U-0_0	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Geometry optimization	DFT	-	-
	6-Sep-2024	/M06L/Mo Mo09O37-17H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	6-Sep-2024	/M06L/Mo Mo08O35-14H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	6-Sep-2024	/M06L/Mo Mo07O23-1H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	6-Sep-2024	/M06L/Mo Mo08O26-0H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	16-Jan-2026	/FG_dataset/group3N/ir/111 ir-49N8-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-486.53403870; eV
	23-Jul-2025	/Ti(0001)/Carbamate_esters/Carbamic-acid config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-405.62773210; eV
	23-Jul-2025	/Ti(0001)/Amidines/Acetimidamide config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-420.61520409; eV
	23-Jul-2025	/Ti(0001)/Amidines/Formimidamide config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-405.37289948; eV

Results 84861-84870 of 104079 (Search time: 0.05 seconds).