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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/ligands ofenob3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-230.030582913; Eh
9-Nov-2018	/vacuum/ligands ch3-b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-39.8407462168; Eh
9-Nov-2018	/vacuum/ligands heb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-2.90704894476; Eh
9-Nov-2018	/vacuum/ligands hb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-0.461816662560; Eh
9-Nov-2018	/vacuum/ligands ob3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-74.8599698133; Eh
6-Aug-2020	/freq/intermediates/Ag/CCl top	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-108.19360827; eV
9-Nov-2018	/vacuum/ligands h2ob3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-76.4212295048; Eh
9-Nov-2018	/vacuum/ligands clb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-460.271463404; Eh
9-Nov-2018	/vacuum/ligands fb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-99.8588397317; Eh
16-Jul-2018	Edge_N6@2N_AuCl	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2917.25491688; eV

Results 24281-24290 of 104471 (Search time: 0.017 seconds).