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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
24-Jul-2020	Mo6O20	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
18-Feb-2021	/Methanol TS_Peroxo_Break	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.367233781; Eh
19-Jan-2022	/surface-strain Ni(100)-3x3-strained-2-OH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-373.96840731; eV
28-May-2022	/CuAg Ag(711)-3x3-CH2CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-154.88622998; eV
28-May-2022	/CuAg Ag(711)-3x3-OCHCH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-159.21060038; eV
30-Sep-2021	/DCM/adducts_DCM/add_ch3oh ch3oh-nh2_6311+Gd_ch2cl2-1	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-171.790965383; Eh
24-Jul-2020	Mo6O20_1H_BP	Petrus, Enric	ADF; 2019	Geometry optimization	BP86	TZP	-8.10019482; Eh
24-Jul-2020	Mo2O7_2H_BP	Petrus, Enric	ADF; 2019	Geometry optimization	BP86	TZP	-2.83222956; Eh
5-May-2020	XPS-6L-ox-Cu-2p-434	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2188.21129503; eV
24-Jul-2020	HMo7O23	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-

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