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

Search

previous
1
...
1427
1428
1429
1430
1431
1432
1433
...
10459
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/water//water complexes aq-brznch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-280.5325271; Eh
	9-Nov-2018	/water//water complexes aq-ch3-alcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-1663.3387712; Eh
	9-Nov-2018	/noDisp/complexes sin-heircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-906.7419277; Eh
	23-Aug-2018	/ni3p1_ni2p/ts_calculation ts_4_5_2	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-675.21331732; eV
	23-Aug-2018	/ni3p1_ni2p/ts_calculation ts_5_6_2	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-674.41990415; eV
	23-Aug-2018	/ni3p1_ni2p/ts_calculation ts_5_6_1	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-675.15097723; eV
	12-Feb-2019	sa-OsIr-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-524.00916380; eV
	9-Nov-2018	/noDisp/complexes sin-h2tame4piram	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-217.5274241; Eh
	9-Nov-2018	/noDisp/complexes sin-scunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-765.2565872; Eh
	9-Nov-2018	/noDisp/complexes sin-scnoso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-807.0331448; Eh

Results 14291-14300 of 104583 (Search time: 0.011 seconds).