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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
27-Feb-2018	Na-Br-C5-2THF-I5	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-311++g**	-3073.98589764; Eh
27-Feb-2018	K-Br-C6-2THF-TS2	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-311++g**	-2979.13417366; Eh
27-Feb-2018	K-Br-C4-0THF-I5	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-311++g**	-2435.59613164; Eh
27-Feb-2018	Br-spiroC5-TS1	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-311++g**	-2444.85564017; Eh
27-Feb-2018	K-Br-C6-1THF-TS2	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2746.66570395; Eh
27-Feb-2018	Br-C6-TS1	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2252.91798390; Eh
27-Feb-2018	I-C6-I3	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2251.14887991; Eh
11-Apr-2021	/Diels_Alder ts-dma9-ma-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-311++G(D,P)	-997.731534465; Eh
30-Sep-2021	/Water/TS_water ch3nhcho-i-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-220.775429731; Eh
27-Feb-2018	P5	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-489.277719840; Eh

Results 2601-2610 of 12842 (Search time: 0.004 seconds).