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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Feb-2018	spiro-P5	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-720.538565695; Eh
	18-Sep-2019	/F2F_20th-September-2019_ETH/au_metal_ads TDA_ads_Au_211	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-551.24278769; eV
	23-Jul-2018	/Single-atom_Pt_CeO2/Pt-4O Pt++4O_(34,35)	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-856.95206168; eV
	4-Mar-2020	/singlet_triplet_mechanism/cp/singlet singlet	Petrus, Enric	ADF; 2019	Single point	PBE	TZP	-
	27-Feb-2018	K-Br-spiroC5-2THF-I5	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-3171.12010537; Eh
	27-Feb-2018	Na-Br-C5-1THF-I6	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2841.56412730; Eh
	27-Feb-2018	Na-Br-C5-2THF-TS2	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-3073.96454498; Eh
	27-Feb-2018	K-Br-C4-0THF-TS2	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2435.58313565; Eh
	30-Sep-2021	/Water/TS_water ch3sch2ch3-i-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-528.897232919; Eh
	27-Feb-2018	Br-C6-I3	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2252.93727799; Eh

Results 13561-13570 of 103542 (Search time: 0.009 seconds).