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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/Water/adducts_water/add_sch2ch3 ch3sch2ch3-cn_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-610.379227405; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3sch3 ch3sch3-cl_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-938.470585111; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3sch3 ch3sch3-nh2_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-
	19-Jan-2022	/benchmark-Hubbard 1O-doped-Ni(100)-3x3-CH-U-5_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-224.02615492; eV
	19-Jan-2022	/benchmark-Hubbard 1O-doped-Ni(100)-3x3-C-U-5_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-219.59788723; eV
	19-Jan-2022	/benchmark-Hubbard 1O-doped-Ni(100)-3x3-CH-U-6_3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-192.48668000; eV
	19-Jan-2022	/benchmark-Hubbard 1O-doped-Ni(100)-3x3-CH-U-3_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-296.81950828; eV
	19-Jan-2022	/benchmark-Hubbard 1O-doped-Ni(100)-3x3-CH-U-1_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-388.16335033; eV
	19-Jan-2022	/benchmark-Hubbard 1O-doped-Ni(100)-3x3-C-U-6_3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-188.62724940; eV
	19-Jan-2022	/benchmark-Hubbard 1O-doped-Ni(100)-3x3-C-U-3_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-292.97798741; eV

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