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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
24-Feb-2020	/SupportingStructures/Profiles/M062X/Minima Hemiaminal_M062X	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	CC-PVTZ	-559.354859742; Eh
28-May-2022	/AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Al-COCH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-377.85540324; eV
4-Jan-2022	/CH2OH_rotation_isomers/opt/Single_Points Cdoubleprime_E_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-3101.1522853; Eh
27-Jun-2023	SP_prodD-E	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P)	-768.056278; Eh
27-Oct-2017	/DFT/Pathway_3 3_3_3	Bandeira, Nuno	ADF; 2016	Geometry optimization Minimum	DFT	TZP; DZP	-23.44427102; Eh
27-Oct-2017	/DFT/Pathway_3 TS3_3_4	Bandeira, Nuno	ADF; 2016	TS	DFT	TZP; DZP	-23.43900619; Eh
27-Oct-2017	/DFT/Pathway_3 TS3_1	Bandeira, Nuno	ADF; 2016	TS	DFT	TZP; DZP	-23.29046358; Eh
27-Oct-2017	/DFT/Water 3_2_2_	Bandeira, Nuno	ADF; 2016	Single point	DFT	TZP; DZP	-
1-Dec-2017	/Racemization/TS_Rac/Freq Freq	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-456.264743798; Eh
27-Oct-2017	/DFT/Water 3_2_2	Bandeira, Nuno	ADF; 2016	Geometry optimization Minimum	DFT	TZP; DZP	-46.27586050; Eh

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