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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
14-May-2019	/1-2 CF-U2-nonet	Moreno Vicente, Antonio	ADF; 2017	Geometry optimization	DFT	TZP	-43.88017463; Eh
14-May-2019	/1-2 CF-U2-quintet	Moreno Vicente, Antonio	ADF; 2017	Geometry optimization	DFT	TZP	-43.34268583; Eh
14-May-2019	/1-2 CF-U2-singlet	Moreno Vicente, Antonio	ADF; 2017	Geometry optimization	DFT	TZP	-43.88568947; Eh
14-May-2019	/1-2 CF-U2-triplet	Moreno Vicente, Antonio	ADF; 2017	Geometry optimization	DFT	TZP	-43.88471036; Eh
14-May-2019	/1-4 CF-U2-nonet	Moreno Vicente, Antonio	ADF; 2017	Geometry optimization	DFT	TZP	-43.78683556; Eh
14-May-2019	/1-4 CF-U2-quintet	Moreno Vicente, Antonio	ADF; 2017	Geometry optimization	DFT	TZP	-43.77048399; Eh
14-May-2019	/1-4 CF-U2-singlet	Moreno Vicente, Antonio	ADF; 2017	Geometry optimization	DFT	TZP	-43.77048399; Eh
14-May-2019	/1-4 CF-U2-triplet	Moreno Vicente, Antonio	ADF; 2017	Geometry optimization	DFT	TZP	-43.76318511; Eh
17-Oct-2017	adduct-1_tba-mediated	Sole, Albert	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-12188.3522632; Eh
17-Oct-2017	adduct-2_tba-mediated	Sole, Albert	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-12188.3963789; Eh
17-Oct-2017	adduct-3_tba-mediated	Sole, Albert	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-12188.3965050; Eh
17-Oct-2017	adduct-4_direct	Sole, Albert	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-11502.2976137; Eh
17-Oct-2017	adduct-5_direct	Sole, Albert	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-11502.2896522; Eh
17-Oct-2017	adduct-6_direct	Sole, Albert	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-11502.2845896; Eh
23-Apr-2018	/ADF17_calculations/electrochemistry Siii_neutral	Roser, Morales	ADF; 2017	Geometry optimization	DFT	TZP	-26.41488913; Eh
23-Apr-2018	/ADF17_calculations/electrochemistry Siii_ox1	Roser, Morales	ADF; 2017	Geometry optimization	DFT	TZP	-26.23374829; Eh
23-Apr-2018	/ADF17_calculations/electrochemistry Siii_ox2	Roser, Morales	ADF; 2017	Geometry optimization	DFT	TZP	-26.02486217; Eh
23-Apr-2018	/ADF17_calculations/electrochemistry Siii_red1	Roser, Morales	ADF; 2017	Geometry optimization	DFT	TZP	-26.56469589; Eh
23-Apr-2018	/ADF17_calculations/electrochemistry Siii_red2	Roser, Morales	ADF; 2017	Geometry optimization	DFT	TZP	-26.67730035; Eh
23-Apr-2018	/ADF17_calculations/Opt Si_freqs	Roser, Morales	ADF; 2017	Single point Minimum	DFT	TZP	-

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