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

Search

previous
1
...
31
32
33
34
35
36
37
...
10369
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Aug-2018	MDsnap_trimer2_3120	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2223.09749744; eV
	5-Nov-2018	_CN1_h	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-180.06031197; eV
	5-Nov-2018	_CN1_b	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-179.54943384; eV
	5-Nov-2018	_F1_t	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-169.03380395; eV
	24-Jan-2019	/Oxidative_addition-Halide_abstraction 9oss	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311++G**	-2095.6567302; Eh
	24-Jan-2019	/Oxidative_addition-Halide_abstraction 9t	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311++G**	-2095.6564244; Eh
	22-Feb-2020	XV	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3060.30866665; Eh
	9-Nov-2018	/noDisp/complexes sin-shconh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-826.9881575; Eh
	22-Feb-2020	IV_star_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3022.8539781; Eh
	15-Oct-2018	NCCH3-OPBE	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	ROPBE	6-31+g(d)	-132.709181451; Eh

Results 331-340 of 103689 (Search time: 0.004 seconds).