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

Search

previous
1
...
1228
1229
1230
1231
1232
1233
1234
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Jul-2018	/M06_calculations bh_alk	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	6-311++G**	-308.232675974; Eh
	23-Jul-2018	/2butyne/Pd/111/1H C4H7NT+Hcis	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-304.38716555; eV
	8-Nov-2018	/water/complexes aq-ch3-aucl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1556.5409746; Eh
	9-Nov-2018	/vacuum/complexes nme3rhh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-666.161267806; Eh
	22-Dec-2017	clen-surface_3x3	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-1083.65661917; eV
	12-Feb-2019	sa-ZnCd-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-60.40140901; eV
	13-Jul-2018	/M06_calculations bh_c9_OAc	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	6-311++G**	-2006.62463045; Eh
	13-Jul-2018	/B3LYPD3_calculations c6	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1622.27265526; Eh
	13-Jul-2018	/M06_calculations bh_c8	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	6-311++G**	-1777.98815319; Eh
	13-Jul-2018	/M06_calculations bh_O2	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UM06	6-311++G**	-150.298142864; Eh

Results 12301-12310 of 104079 (Search time: 0.01 seconds).