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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
28-May-2019	/M4O14_1H_4iso M4O14_1H_4iso	Petrus, Enric	ADF; 2016	Single point	DFT	TZP	-
28-May-2019	/M4O14_1H_1iso M4O14_1H_1iso	Petrus, Enric	ADF; 2016	Single point	DFT	TZP	-
26-Aug-2024	geom137_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5195526; Eh
19-Sep-2018	/2_electrons/Tafel_mechanism/W2O2S8H2 BB3	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.28365379; Eh
19-Sep-2018	/2_electrons/Tafel_mechanism/W2O2S8H2 TS	Bandeira, Nuno	ADF; 2017	TS	DFT	TZ2P	-3.20989457; Eh
30-Sep-2021	/Water/TS_water ch3OTf-br_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-3575.85808456; Eh
2-May-2019	INT1noa	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-2756.80628508; Eh
6-Aug-2020	/freq/interactions/Rh Cl_1	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-243.48772851; eV
2-May-2019	INT1noa_m06sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	-	-	-
28-May-2019	/M4O14_2H_3iso M4O14_2H_3iso	Petrus, Enric	ADF; 2016	Single point	DFT	TZP	-

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