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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
24-Jul-2020	Mo4O13_2H_PBE0	Petrus, Enric	ADF; 2019	Frequencies	PBE0 == Not Default ==	TZP	-
24-Jul-2020	Mo1O4_1H_PBE0	Petrus, Enric	ADF; 2019	Frequencies	PBE0 == Not Default ==	TZP	-
24-Jul-2020	Mo1O4_0H_PBE0	Petrus, Enric	ADF; 2019	Frequencies	PBE0 == Not Default ==	TZP	-
5-May-2020	4R-red-COOH-site-6	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1868.40400849; eV
18-Feb-2021	/NitroMethane Py_Add_Prod	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.502903701; Eh
18-Feb-2021	/NitroMethane TS_Py_Addition	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.494035719; Eh
18-Feb-2021	/NitroMethane Peroxyformate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-422.135436020; Eh
30-Sep-2021	/DCM/adducts_DCM/add_ch3cn ch3cn-oTs_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-1027.91629964; Eh
24-Jul-2020	Mo1O4_2H_PBE0	Petrus, Enric	ADF; 2019	Frequencies	PBE0 == Not Default ==	TZP	-
24-Jul-2020	Mo2O7_1H_PBE0	Petrus, Enric	ADF; 2019	Frequencies	PBE0 == Not Default ==	TZP	-

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