ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
2243
2244
2245
2246
2247
2248
2249
...
10353
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Nov-2018	/water/complexes aq-hcro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-313.4822082; Eh
	22-Jun-2018	/Acrolein_1Propenol TS_Acrolein_1Propenol	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	PBE+U	-	-1131.40510419; 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 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
	22-Jun-2018	/molecules 12_enol	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	PBE	-	-61.93683678; eV

Results 22451-22460 of 103529 (Search time: 0.014 seconds).