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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/complexes h2oircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-980.315699150; Eh
9-Nov-2018	/vacuum/complexes h2ircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-905.043644458; Eh
9-Nov-2018	/vacuum/complexes ftame4piram	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-316.590199295; Eh
9-Nov-2018	/vacuum/complexes h2oalcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-1699.69594244; Eh
9-Nov-2018	/vacuum/complexes fmosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1364.55538653; Eh
9-Nov-2018	/vacuum/complexes falcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-1723.27562922; Eh
4-Jan-2022	CeLuCe	Garay Ruiz, Diego	ADF; 2019	Geometry optimization	BP86	TZP; DZP	-
9-Nov-2018	/vacuum/complexes h2ocunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-442.951069840; Eh
9-Nov-2018	/vacuum/complexes h2cunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-367.654357125; Eh
9-Nov-2018	/vacuum/complexes fenilcro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-544.466120723; Eh

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