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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Jun-2018	/molecules acetol	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	PBE	-	-62.54915524; eV
	23-Jul-2018	/1butyne/Pd/111/1H C4H8T	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-304.65492318; eV
	8-May-2017	Pt-9-15	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-311.68813197; eV
	22-Jun-2018	/molecules formaldehyde	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	PBE	-	-22.13805845; eV
	8-May-2017	gas-2221	García Muelas, Rodrigo	vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex	Geometry optimization	-	-	-37.17143628; eV
	22-Jun-2018	/PG_1Propenol TS_PGb_1Propenol	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Improved Dimer Method	PBE+U	-	-1146.16769099; eV
	8-May-2017	Cu-3-10	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex	Improved Dimer Method	-	-	-172.83557232; eV
	8-May-2017	Pd-5-05	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-279.78511717; eV
	19-Sep-2018	/0_electrons/2_H+/Mo2O2S8H2 BB6	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-2.90417529; Eh
	22-Jun-2018	/PG_2Propenol TS_PGHb_PGb	Rellán, Marcos	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	PBE+U	-	-1147.33103985; eV

Results 22031-22040 of 104508 (Search time: 0.013 seconds).