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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Jul-2021	i221102+i110101-i331105+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-168.04613019; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3c6h5 ch3c6h5-sch2ch3_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-749.227949790; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3nch33 ch3nch33-sch3_6311+Gd_ch2cl2-3sp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D)	-652.579136893; Eh
	29-Nov-2021	/Lattice-incorporations/Subsurface Co-2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1096.26633103; eV
	29-Nov-2021	/Lattice-incorporations/Subsurface Rh-2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1096.50026634; eV
	29-Nov-2021	/Lattice-incorporations/Subsurface Ag-1	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1090.12018510; eV
	29-Jul-2021	i220101+i131102-i35110c+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-174.55020527; eV
	29-Jul-2021	i221101+i111102-i332207+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-173.82781064; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3c6h5 ch3c6h5-sch3_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-709.900109325; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3c6h5 ch3c6h5-cf3_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-609.474389110; Eh

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