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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	15-Aug-2020	/Vibrational-modes freq-CO3-6	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Frequencies	DFT	-	-1864.03986052; eV
	15-Aug-2020	/Vibrational-modes freq-CO3-11	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Frequencies	DFT	-	-1852.64379268; eV
	15-Aug-2020	/Vibrational-modes freq-CO3-7	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Frequencies	DFT	-	-1864.82390106; eV
	15-Aug-2020	/Vibrational-modes freq-CO3-8	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Frequencies	DFT	-	-1851.94532391; eV
	15-Aug-2020	/Vibrational-modes freq-CO3-10	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Frequencies	DFT	-	-1852.53531647; eV
	15-Aug-2020	/Vibrational-modes freq-CO3-9	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Frequencies	DFT	-	-1852.25567298; eV
	30-Jun-2020	i44210f	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-188.90315793; eV
	30-Jun-2020	i44121d	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-180.73755884; eV
	30-May-2021	/benchmarking/wB97X_D_6_311+Gdp Nidppf2	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RwB97XD	6-311+G(D,P) GENECP	-8026.0897768; Eh
	30-May-2021	/benchmarking/wB97X_D_6_311+Gdp dppf	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RwB97XD	6-311+G(D,P) GENECP	-3258.8386869; Eh

Results 20661-20670 of 103542 (Search time: 0.016 seconds).