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

Search

previous
1
...
1415
1416
1417
1418
1419
1420
1421
...
10459
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Feb-2019	sa-OsNi-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-520.33668548; eV
	9-Nov-2018	/water//water complexes aq-cltame4piram	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-676.9413816; Eh
	9-Nov-2018	/water//water complexes aq-cntame4piram	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-309.5356297; Eh
	9-Nov-2018	/vacuum/complexes imidazolticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1665.15771974; Eh
	9-Nov-2018	/water//water complexes aq-cnfecl3-	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1597.889141; Eh
	23-Aug-2018	/ni3p2_ni2p/ts_c2h2 c2h2+2h	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-666.25984378; eV
	23-Aug-2018	/ni3p2_ni2p/ts_c2h2 ts_2_3	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-665.32647705; eV
	23-Aug-2018	/ni3p2_ni2p/c2h4 5	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-666.08481029; eV
	1-Oct-2019	/TS/LimRelax NoRot	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-183.72287777; eV
	9-Nov-2018	/water//water complexes aq-clptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1079.2260057; Eh

Results 14171-14180 of 104583 (Search time: 0.01 seconds).