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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Jan-2025	/Heptane-cleavage/RuNi-b RuNi-b-C7-H	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	10-Jul-2022	/redCO2 OD-Cu-297-O-top	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-1879.18492308; eV
	10-Jul-2022	/redCO2 OD-Cu-297-CO-top	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1890.24264891; eV
	10-Jul-2022	/redCO2 Cu(100)-p(3x3)-H-top	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-324.08636050; eV
	10-Jul-2022	/redCO2 Cu(310)-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-98.05606631; eV
	26-Aug-2024	partialdiimine_w3_HLT_B3LYP_6311Gdp	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-2570.4178589; Eh
	26-Aug-2024	partialdiimine_w3_HLT_nodisp	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-2570.0727823; Eh
	26-Aug-2024	partialdiimine_w3_opt_631Gd	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-2569.71256296; Eh
	26-Aug-2024	partialdiimine_w3_HLT_631Gd	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	CC-PVTZ	-2570.6158878; Eh
	16-Jan-2026	/FG_dataset/aromatics/pt/111 pt-67N1-b	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-372.86640826; eV

Results 77301-77310 of 104126 (Search time: 0.045 seconds).