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

Search

previous
1
...
1370
1371
1372
1373
1374
1375
1376
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Mar-2018	Benzene	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311+G**	-232.225533473; Eh
	6-Mar-2018	AuCl_h-rol1_din2	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex	Geometry optimization	PBE	-	-1999.21099985; eV
	6-Mar-2018	AuCl_o-din3	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex	Geometry optimization	PBE	-	-2001.28633057; eV
	6-Mar-2018	AuCl_h-rol3	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex	Geometry optimization	PBE	-	-1986.42209335; eV
	6-Mar-2018	AuCl_keto2	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex	Geometry optimization	PBE	-	-1979.52373927; eV
	6-Mar-2018	AuCl_keto4	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex	Geometry optimization	PBE	-	-1953.52463228; eV
	8-Mar-2018	(C6H6)(bpy)Ni	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311+G**	-896.898032728; Eh
	8-Mar-2018	LiOtBu	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311+G**	-240.640717108; Eh
	8-Mar-2018	2a	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	ONIOM; wB97XD; UFF	6-311+G**	-1565.48974149; Eh
	8-Mar-2018	HOtBu	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311+G**	-233.680591211; Eh

Results 13721-13730 of 103542 (Search time: 0.01 seconds).