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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Feb-2025	/coverages/CO_OH_ML 0	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-647.05672555; eV
	14-Feb-2025	/coverages/CO_OH_ML 1	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-647.01293797; eV
	14-Feb-2025	/MD 0K_1	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1759.56313311; eV
	19-Mar-2026	/AsMoW As01Mo05W07O40-0H-iso-2044800	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.60740761; Eh
	6-Sep-2024	/M06L/Mo Mo09O38-15H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	25-Jun-2024	/Intermediates/Cu/100 C4H9N_5	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-246.13086918; eV
	25-Jun-2024	/Intermediates/Cu/100 C3H9N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-237.77081952; eV
	25-Jun-2024	/Intermediates/Os/0001 C2H6O2	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Os/0001 C2H6	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Au/111 C_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-

Results 84841-84850 of 104079 (Search time: 0.05 seconds).