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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Cd/0001 C2H6O2	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	22-Apr-2024	/CsSnCl3/cubic/PBE SOC	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-18.64579863; eV
	15-Jul-2024	/Single-Points THF•ᐧᐧᐧHI	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-530.3236105; Eh
	15-Jul-2024	/Single-Points THF•ᐧᐧᐧTHF	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-464.4828217; Eh
	15-Jul-2024	/Single-Points Ph•ᐧᐧᐧTHF	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-464.2477824; Eh
	15-Jul-2024	/Single-Points THF•	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-231.9098938; Eh
	15-Jul-2024	/Single-Points Ph•	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-231.6754126; Eh
	25-Jun-2024	/Intermediates/Cu/100 C2H5NO_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-220.62763302; eV
	18-Jun-2024	/Transition_states/Zn/0001 2011-1011+1001	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	22-Apr-2024	/CsSnCl3/cubic/PBEsol Optimization	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Geometry optimization	DFT	-	-19.20382427; eV

Results 56771-56780 of 104126 (Search time: 0.033 seconds).