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

Search

previous
1
...
2183
2184
2185
2186
2187
2188
2189
...
10451
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Aug-2018	MDsnap_trimer1_3680	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2221.65455785; eV
	2-Aug-2018	MDsnap_trimer1_3980	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2222.40283939; eV
	2-Aug-2018	MDsnap_trimer1_3940	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2222.44866316; eV
	2-Aug-2018	MDsnap_trimer1_3720	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2222.23492258; eV
	2-Aug-2018	MDsnap_trimer1_3900	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2221.93198686; eV
	22-Jun-2018	/PG_2Propenol PGH	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	PBE+U	-	-1148.16831375; eV
	2-Aug-2018	MDsnap_trimer1_3660	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2221.69431241; eV
	14-Jul-2015	rS5_1a	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-196.946762922; Eh
	14-Jul-2015	rS1	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-118.377457733; Eh
	31-Aug-2016	t23	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-3101.68350259; Eh

Results 21851-21860 of 104508 (Search time: 0.013 seconds).