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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 2_propenol	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	PBE	-	-55.05967919; eV
	22-Jun-2018	/molecules glycerol	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	PBE	-	-76.69116119; eV
	22-Jun-2018	/1Propenol_Propanal TS_1propenolH_1propenol	Rellán, Marcos	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	PBE+U	-	-1132.46846598; eV
	22-Jun-2018	/2Propenol_Propylene TS_2Propenol_Propylene	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	PBE+U	-	-1131.12053134; eV
	22-Jun-2018	/Propanal_1Propanol TS_Propanal_1propanol	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	PBE+U	-	-1139.46660800; eV
	22-Jun-2018	/HP_Acrolein TS_HPH_HP	Rellán, Marcos	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	PBE+U	-	-1139.15066369; eV
	22-Jun-2018	/Acetol_PG TS_PG_PGH	Rellán, Marcos	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	PBE+U	-	-1147.33103985; eV
	22-Jun-2018	/molecules 1_Propenol_Z	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	PBE	-	-55.38922557; eV
	22-Jun-2018	/molecules 13_Enol_Z	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	PBE	-	-61.75403170; eV
	22-Jun-2018	/molecules 13_Enol_E	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	PBE	-	-61.93315424; eV

Results 13881-13890 of 104583 (Search time: 0.01 seconds).