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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Apr-2024	/CsSnBr3/orthorhombic/PBE SOC	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-69.11065422; eV
	15-Jul-2024	/Single-Points THF•ᐧᐧᐧHBr	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-2806.7151705; Eh
	15-Jul-2024	/Single-Points I•ᐧᐧᐧTHF	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-530.3581269; Eh
	15-Jul-2024	/Single-Points Br•ᐧᐧᐧTHF	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-2806.7334697; Eh
	15-Jul-2024	/Single-Points I•	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVPP	-297.780098; Eh
	6-Sep-2024	/PBE/AsMo As01Mo03O13-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-5.18011812; Eh
	25-Jun-2024	/Intermediates/Ag/100 C2H5N_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-167.16981489; eV
	25-Jun-2024	/Intermediates/Ag/100 CH5N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-159.03129674; eV
	18-Jun-2024	/Transition_states/Zn/0001 1312-1212	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	22-Apr-2024	/CsSnBr3/tetragonal/PBE SOC	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-34.55248523; eV

Results 56851-56860 of 104126 (Search time: 0.032 seconds).