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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
27-Jun-2023	tsArot	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GENECP*	-1670.84989707; Eh
27-Feb-2018	Na-Br-C5-3THF-I6	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-3306.48564208; Eh
27-Feb-2018	K-Br-C5-1THF-I6	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2707.42492804; Eh
27-Feb-2018	K-Br-C4-0THF-I6	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2435.64373729; Eh
27-Feb-2018	K-I-C6-2THF-I6	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2977.53563685; Eh
27-Feb-2018	K-I-C6-1THF-I6	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2745.07190899; Eh
27-Feb-2018	Br-C4-TS1	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2174.29200017; Eh
27-Feb-2018	Na-Br-C5-3THF-TS2	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-311++g**	-3306.43373549; Eh
27-Feb-2018	I-R5	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-246.637141303; Eh
13-Apr-2023	/hydride-formation Pt(111)-(3x3)-K-H-OH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-343.60216960; eV

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