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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	21-Sep-2018	/2butyne/Pd/111/8H C4H7NTtoC4H8cis	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Frequencies	DFT	-	-326.27168057; eV
	21-Sep-2018	/2butyne/Pd/111/8H C4H7NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	DFT	-	-327.13390999; eV
	30-Sep-2021	/Water/TS_water ch3hcooo-i-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-315.821057939; Eh
	8-Nov-2018	/water/complexes aq-nhcauph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-705.0779139; Eh
	8-Nov-2018	/water/complexes aq-nhcalcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-1849.5290876; Eh
	2-Aug-2018	MDsnap_mono_2040	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2217.07264834; eV
	2-Aug-2018	MDsnap_mono_3300	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2215.17734135; eV
	23-Aug-2018	/gas 2_propanol	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-63.72270066; eV
	21-Sep-2018	/2butyne/Pd/111/8H C4H8cis	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	DFT	-	-327.91855027; eV
	8-Nov-2018	/water/complexes aq-nh3wco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-690.5112026; Eh

Results 14231-14240 of 103542 (Search time: 0.01 seconds).