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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
26-Oct-2017	/Path_b Mo14-N3CH2COO	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization TS	DFT	DZP; TZP	-
18-Apr-2017	/wB97xD TS2_adduct_bis	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	LanL2DZ; 6-311G**	-2478.86988373; Eh
18-Apr-2017	/wB97xD TS3_mono	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	LanL2DZ; 6-311G**	-1155.32223413; Eh
18-Apr-2017	/wB97xD Cat	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	LanL2DZ; 6-311G**	-1091.53055854; Eh
18-Apr-2017	/wB97xD adduct	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-1055.84111585; Eh
18-Apr-2017	/wB97xD phosphine	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-461.103298962; Eh
18-Apr-2017	/wB97xD NaF	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-262.140896644; Eh
26-Mar-2018	C3	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex	Frequencies	PBE	-	-1110.84680538; eV
18-Apr-2017	/B3LYP-D3 TS-iso1_mono	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-962.126145505; Eh
18-Apr-2017	/wB97xD NaFBOPh	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-862.448698432; Eh

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