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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Aug-2018	frequency43	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-2085.73947937; eV
	2-Aug-2018	frequency27	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-2017.13141304; eV
	29-Aug-2018	c1_OOH1	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-209989.623481; eV
	29-Aug-2018	c1_OH1	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-209121.892739; eV
	2-Aug-2018	frequency18	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-2073.76540641; eV
	3-Aug-2018	Cu(110)-Te-COOH	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-134.50405434; eV
	21-Sep-2018	/2butyne/Pd/111/7H C4H7NTtoC4H8trans	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Frequencies	DFT	-	-322.98039160; eV
	21-Sep-2018	/2butyne/Pd/111/7H C4H7NTtoC4H8cis	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Frequencies	DFT	-	-322.44546272; eV
	21-Sep-2018	/2butyne/Pd/111/7H C4H7NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	DFT	-	-323.79261162; eV
	2-Aug-2018	frequency29	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-2083.99402805; eV

Results 11961-11970 of 104589 (Search time: 0.011 seconds).