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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	15-Jul-2024	/Geom_Opt I•ᐧᐧᐧTHF	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G SDD GENECP*	-243.876161655; Eh
	15-Jul-2024	/Geom_Opt THF•ᐧᐧᐧHBr	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G GEN*	-2803.83003302; Eh
	15-Jul-2024	/Geom_Opt THF•ᐧᐧᐧHCl	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G GEN*	-692.621138450; Eh
	15-Jul-2024	/Geom_Opt Br•ᐧᐧᐧTHF	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G GEN*	-2803.85151975; Eh
	15-Jul-2024	/Geom_Opt Br•	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G GEN*	-2571.36311099; Eh
	15-Jul-2024	/Geom_Opt I•	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	SDD GENECP	-11.3971560513; Eh
	18-Jun-2024	/Transition_states/Ru/0001 2413-2314	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Improved Dimer Method	DFT	-	-
	22-Apr-2024	/MASnI3/pseudo-cubic/PBEsol HSE06-SOC	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-62.13831877; eV
	22-Apr-2024	/MASnI3/tetragonal/PBEsol SOC	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-214.02989574; eV
	18-Jun-2024	/Transition_states/Ru/0001 2324-2222	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-

Results 76331-76340 of 104126 (Search time: 0.053 seconds).