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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Oct-2017	/Toluene PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-461.172525307; Eh
	20-Feb-2018	TS-D	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Frequencies	-	-	-455.52876385; eV
	26-Oct-2017	/Other_Phosphines TS-4-5-I_T-PMePh2	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-2946.80534049; Eh
	26-Oct-2017	/Other_Phosphines NiPPh3-2	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2242.46752288; Eh
	26-Oct-2017	/Other_Phosphines 2-I-PPh3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-3522.24185588; Eh
	26-Oct-2017	/Other_Phosphines 3-I-PPh3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-2485.66788399; Eh
	26-Oct-2017	/Toluene 5-I-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-1796.04908611; Eh
	19-Mar-2026	/Nb Nb07O22-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-10.32369093; Eh
	20-Feb-2018	D	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Frequencies	-	-	-455.89273920; eV
	20-Feb-2018	Alkyne	Ortuño, Manuel	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	-	-	-92.21024960; eV

Results 13221-13230 of 103569 (Search time: 0.011 seconds).