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

Search

previous
1
...
1220
1221
1222
1223
1224
1225
1226
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jul-2018	/2butyne/Pd/111/9H C4H6	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-331.09677365; eV
	9-Aug-2017	Pt-1-08-O	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-335.29166655; eV
	9-Aug-2017	Ru-1-09-O	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-371.03976002; eV
	9-Aug-2017	Pt-3-39-alt	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-320.46864574; eV
	8-Nov-2018	/water/complexes aq-ch3-hgi2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-216.5554857; Eh
	13-Jul-2018	/M06_calculations bh_c6	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	6-311++G**	-1621.29321850; Eh
	23-Jul-2018	/2butyne/Pt/100/1H C4H7NT+Htrans	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-308.11648271; eV
	23-Jul-2018	/2butyne/Pt/100/1H C4H7NT+HtoC4H8cis	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-307.16451989; eV
	23-Jul-2018	/2butyne/Pd/111/9H C4H6toC4H7NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-330.41704241; eV
	23-Jul-2018	/2butyne/Pd/111/9H C4H7NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-330.88092302; eV

Results 12221-12230 of 104079 (Search time: 0.01 seconds).