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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-Jul-2023	/M_P_SACs/M_tr_C4P0_C5P1/Ni_tr_C4P0_C5P1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-650.67184265; eV
	1-Dec-2017	/Racemization/TS_H/Scan/Killed Killed	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-2026.92376891; Eh
	29-Feb-2016	FCa-cis-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-2464.21245326; Eh
	29-Feb-2016	Scan3a-cis-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G*	-3793.20918393; Eh
	17-Oct-2017	/Adsorption/ru/3x3/o hcp	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-325.02430626; eV
	17-Oct-2017	/Adsorption/ru/3x3/o top	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-323.66603851; eV
	17-Oct-2017	/Adsorption/ru/3x3/oh f	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-328.29068377; eV
	26-Oct-2017	/THF 9-Cl-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-1783.75121852; Eh
	17-Oct-2017	/Adsorption/ru/3x3/oh h	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-328.29812816; eV
	17-Oct-2017	/Adsorption/ru/3x3/slab slab	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-316.76318872; eV

Results 18721-18730 of 104512 (Search time: 0.025 seconds).