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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
6-Aug-2020	/freq/intermediates/Ir/CH2I top	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-301.36191431; eV
17-Dec-2019	u2o4_2oh_4py	Petrus, Enric	ADF; 2016	Geometry optimization	PBE	TZP	-
17-Dec-2019	uo2_2no3_2h2o	Petrus, Enric	ADF; 2016	Geometry optimization	PBE	TZP	-
21-Apr-2021	_Fe3_CO_TS2	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1986.25005937; eV
30-Jun-2020	i350104	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-170.86308020; eV
30-Jun-2020	i350102	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-170.89593673; eV
17-Jul-2019	Prev_TS2_adduct_mono	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-311G* GEN*	-2017.81929564; Eh
17-Jul-2019	NaFBOPh	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-862.448698432; Eh
17-Jul-2019	adduct	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-1055.84111585; Eh
8-Jan-2020	/OER/3upfeside mooh	Zhou, Yecheng	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 12 2018 14:56:44) complex	Single point	DFT	-	-783.29577693; eV

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