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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
27-Jul-2021	Ta7O22_0H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-10.40665875; Eh
27-Jul-2021	Ta2O7_2H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-3.34143609; Eh
27-Jul-2021	Ta2O7_1H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-3.31690361; Eh
27-Jul-2021	Ta2O7_0H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-3.28872224; Eh
27-Jul-2021	TaO4_4H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-1.88192986; Eh
29-Jul-2021	i221101+i111101-i332202+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-174.52213839; eV
29-Jul-2021	i220102+i121101-i341107+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-172.09174499; eV
30-Sep-2021	/DCM/TS_DCM ch3c6h5-sh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-670.468968509; Eh
30-Sep-2021	/DCM/TS_DCM ch3c6h5-f-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-371.532920311; Eh
29-Nov-2021	/Profiles/Au-In2O3 Au-In₂O₃-i16	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1122.30614274; eV

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