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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/Ru/0001 1201-1101	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	DFT	-	-
	22-Apr-2024	/CsSnI3/orthorhombic/PBE HSE06-SOC	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-73.80527043; eV
	22-Apr-2024	/CsSnI3/tetragonal/PBEsol Optimization	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Geometry optimization	DFT	-	-32.31874953; eV
	22-Apr-2024	/CsSnI3/tetragonal/PBE HSE06-SOC	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-36.90032735; eV
	22-Apr-2024	/CsSnI3/orthorhombic/PBE SOC	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Single point	DFT	-	-63.34596084; eV
	15-Jul-2024	/Geom_Opt_SI_Additional ¹TS_s14	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	6-31G SDD GENECP*	-4347.72138235; Eh
	15-Jul-2024	/Geom_Opt_SI_Additional ¹TS_s15	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	6-31G SDD GENECP*	-4347.70398621; Eh
	15-Jul-2024	/Geom_Opt_SI_Additional ¹TS_s15_c1	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	GENECP	-4347.68777855; Eh
	6-Sep-2024	/PBE/AsMo As00Mo03O11-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-4.73054629; Eh
	25-Jun-2024	/Intermediates/Ag/100 C4H8_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-188.66758099; eV

Results 57031-57040 of 104126 (Search time: 0.035 seconds).