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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Oct-2017	/THF TS-4-5-Br_T-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-1797.80474250; Eh
	26-Oct-2017	/THF 6-Cl-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-2013.24570877; Eh
	29-Feb-2016	TS3a-cis-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G**	-3793.32381147; Eh
	2-Aug-2018	MDsnap_trimer2_1920	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2222.76713145; eV
	28-Nov-2017	ss-OsZn-2215	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-422.55781438; eV
	28-Nov-2017	ss-OsPt-2215	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-482.95187813; eV
	28-Nov-2017	ss-PdAg-0011	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-218.97944195; eV
	28-Nov-2017	ss-OsZn-0011	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-396.88504848; eV
	17-Oct-2017	/Adsorption/niru/7x4 B_3	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-701.22112554; eV
	12-Feb-2019	sa-ZnCd-2325	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-94.75189910; eV

Results 2181-2190 of 104079 (Search time: 0.005 seconds).