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

Search

previous
1
...
226
227
228
229
230
231
232
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Oct-2017	/Toluene Toluenerad	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-271.002248804; Eh
	2-Aug-2018	MDsnap_trimer2_4400	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2222.75168545; eV
	2-Aug-2018	MDsnap_trimer2_4420	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2222.95258472; eV
	2-Aug-2018	MDsnap_trimer2_4220	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2222.59418527; eV
	17-Oct-2017	/Adsorption/niru/4x4/phenol_dissociated 1	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-421.99995404; eV
	17-Oct-2017	/Adsorption/niru/4x4/phenol 5	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-422.18561936; eV
	17-Oct-2017	/reactions/ni fs_a04	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-698.76614100; eV
	17-Oct-2017	/reactions/ni fs_a05	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-442.68564859; eV
	11-Apr-2021	/N_sulfonylguanidine n1-ts1-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-31+G(D)	-1405.15288042; Eh
	26-Oct-2017	/Other_Phosphines 5-I-PMePh2	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-2946.82852389; Eh

Results 2281-2290 of 104079 (Search time: 0.005 seconds).