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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-Jan-2020	Cu-s-free	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1902.56094005; eV
	19-Jan-2022	/benchmark-Hubbard NiO(100)-3x3-CH2-U-1_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-845.90151853; eV
	19-Jan-2022	/benchmark-Hubbard NiO(100)-3x3-CH2-U-3_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-797.10188926; eV
	19-Jan-2022	/benchmark-Hubbard NiO(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	-	-762.18371017; eV
	19-Jan-2022	/benchmark-Hubbard NiO(100)-3x3-CH-U-6_3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-745.56679741; eV
	19-Jan-2022	/benchmark-Hubbard NiO(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	-	-793.40248512; eV
	30-Sep-2021	/Water/TS_water ch3br-och3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-168.359926137; Eh
	30-Sep-2021	/Water/TS_water ch3oh-oh-ts_6311+Gd-1	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-191.738064167; Eh
	30-Jul-2020	rol3_freq_TS_CH3Br_form	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-653.84982500; eV
	31-Jan-2020	Fe-s-free	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1907.32502066; eV

Results 33611-33620 of 104515 (Search time: 0.02 seconds).