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

Search

previous
1
...
1385
1386
1387
1388
1389
1390
1391
...
10459
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Nov-2018	/vacuum/complexes smenipf33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2532.21494820; Eh
	8-Nov-2018	/vacuum/complexes omenbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-396.100694019; Eh
	8-Nov-2018	/water/complexes aq-hecro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-315.5856023; Eh
	8-Nov-2018	/vacuum/complexes sih3-k	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-319.599511211; Eh
	8-Nov-2018	/water/complexes aq-hek	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-31.1834729; Eh
	22-Jun-2018	/Propen2ol_Propanone TS_P2olH_P2ol	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Geometry optimization	PBE+U	-	-1132.50405552; eV
	22-Jun-2018	/1Propanol_Propylene TS_1propanolH_1propanol	Rellán, Marcos	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	PBE+U	-	-1140.64159071; eV
	22-Jun-2018	/PG_Propen_2_ol TS_PGHa_PGa	Rellán, Marcos	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	PBE+U	-	-1147.25486234; eV
	22-Jun-2018	/PG_1Propenol 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
	22-Jun-2018	/molecules 1_Propenol_E	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	PBE	-	-55.41916993; eV

Results 13871-13880 of 104583 (Search time: 0.01 seconds).