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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_SI_Additional ²TS_s9	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	6-31G SDD GENECP*	-1445.07444944; Eh
	15-Jul-2024	/Geom_Opt_SI_Additional ²TS_s8	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	6-31G SDD GENECP*	-1445.0619328; Eh
	26-Aug-2024	geom31_nox2_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1411.3394811; Eh
	6-Sep-2024	/PBE/AsMo As00Mo03O10-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-4.16159960; Eh
	22-Apr-2024	/FASnCl3/pseudo-cubic/PBEsol Optimization	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Geometry optimization	DFT	-	-61.28585529; eV
	22-Apr-2024	/FASnBr3/pseudo-cubic/PBEsol Optimization	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Geometry optimization	DFT	-	-59.54330797; eV
	15-Jul-2024	/Geom_Opt_SI_Additional ³TS_s11	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	6-31G SDD GENECP*	-4347.72771574; Eh
	26-Aug-2024	geom115_nox_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-782.0822812; Eh
	26-Aug-2024	geom187_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-535.0227114; Eh
	25-Jun-2024	/Intermediates/Ni/100 C3H6O2_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-309.06106033; eV

Results 57161-57170 of 104126 (Search time: 0.033 seconds).