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

Search

previous
1
...
1878
1879
1880
1881
1882
1883
1884
...
10451
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Oct-2017	/THF TS-4-5-I-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-1796.04522643; Eh
	26-Oct-2017	/THF 2-Cl-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-2244.95072080; Eh
	28-Nov-2017	ss-PdAg-0000	García Muelas, Rodrigo	vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex	Geometry optimization	-	-	-212.67877969; eV
	28-Nov-2017	ss-OsRe-0011	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-543.79365900; eV
	2-Aug-2018	MDsnap_trimer2_2000	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2221.29886927; eV
	23-Aug-2018	/solvation//solvation solv methyl_but_ol	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	Geometry optimization	DFT	-	-79.83601664; eV
	17-Oct-2017	/Adsorption/niru/7x4 G4_1	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-588.45162764; eV
	17-Oct-2017	/Adsorption/niru/7x4 phenol_methoxy	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-539.26670447; eV
	28-Nov-2017	ss-OsZn-0111	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-399.90160934; eV
	9-Nov-2018	/vacuum/complexes pcl3conh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2149.71343544; Eh

Results 18801-18810 of 104510 (Search time: 0.012 seconds).