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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Jun-2024	/Transition_states/Zn/0001 2413-2301+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	15-Jul-2024	/Single-Points ¹E	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVPP	-2782.4670052; Eh
	15-Jul-2024	/Single-Points ³C_(Td)	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-3010.7942643; Eh
	15-Jul-2024	/Single-Points ¹C_(Td)	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-3010.8009245; Eh
	15-Jul-2024	/Single-Points ¹CTHF	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVPP	-3243.3874994; Eh
	15-Jul-2024	/Single-Points ¹C	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVPP	-3010.8085967; Eh
	15-Jul-2024	/Single-Points ²D	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-2550.4986398; Eh
	25-Jun-2024	/Intermediates/Cu/100 C3H8N2_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-242.52925367; eV
	25-Jun-2024	/Intermediates/Ag/100 C4H11N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-209.05589798; eV
	25-Jun-2024	/Intermediates/Cd/0001 C2H4O_1	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-

Results 56561-56570 of 104126 (Search time: 0.034 seconds).