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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	15-Jul-2024	/Single-Points ¹B	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVPP	-3010.7430038; Eh
	15-Jul-2024	/Single-Points ¹Ni(COD)₂	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVPP	-2132.8370997; Eh
	15-Jul-2024	/Single-Points ¹A	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVPP	-2630.9534426; Eh
	15-Jul-2024	/Single-Points dtbbpy	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVPP	-810.3038345; Eh
	25-Jun-2024	/Intermediates/Cu/100 C4H9NO_5	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-253.70939297; eV
	25-Jun-2024	/Intermediates/Cu/100 C2H6N2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-225.47855084; eV
	18-Jun-2024	/Transition_states/Zn/0001 2101-1101+1001	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Zn/0001 1112-1001+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	6-Sep-2024	/PBE/AsMo As01Mo05O19-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-7.64064919; Eh
	6-Sep-2024	/PBE/AsMo As01Mo09O31-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-12.47587720; Eh

Results 56651-56660 of 104126 (Search time: 0.034 seconds).