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

Search

previous
1
...
1265
1266
1267
1268
1269
1270
1271
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jan-2018	/in_vacuum Pd(PR3)	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	6-31+g; SDD	-1163.20734240; Eh
	23-Jan-2018	/in_toluene PR3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	6-31+g**	-1035.28885760; Eh
	23-Jan-2018	/in_toluene Toluene	Besora, Maria	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	6-31+g**	-271.225658512; Eh
	16-Jul-2018	Edge_CO@O_Au	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2353.02582820; eV
	12-Feb-2019	sa-RuCd-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-422.32005738; eV
	12-Feb-2019	sa-RuAu-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-424.90975071; eV
	12-Feb-2019	sa-RuAg-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-423.66332280; eV
	12-Feb-2019	sa-RhZn-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-335.31686225; eV
	8-Nov-2018	/water/complexes aq-shtame4piram	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-615.5071696; Eh
	16-Jul-2018	Edge_NH6@C_AuCl	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2313.30923855; eV

Results 12671-12680 of 104079 (Search time: 0.01 seconds).