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

Search

previous
1
...
1872
1873
1874
1875
1876
1877
1878
...
10451
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Oct-2017	/Adsorption/ru/7x4 G1	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-882.54094191; eV
	12-Feb-2019	ss-AuIr-2611	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-252.96469738; eV
	12-Feb-2019	ss-AgIr-2201	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-210.43072061; eV
	26-Oct-2017	/THF TS_H_abstraction_THF	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-464.165098393; Eh
	26-Oct-2017	/THF 8-Br-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-1336.64535174; Eh
	17-Oct-2017	/Adsorption/ru/7x4 C	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-995.26734744; eV
	17-Oct-2017	/Adsorption/ru/7x4 benzene	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-803.63388131; eV
	17-Oct-2017	/Adsorption/ru/7x4 phenol_methoxy	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-833.14239208; eV
	17-Oct-2017	/Adsorption/ru/7x4 E	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-988.99557695; eV
	30-Sep-2021	/Water/TS_water ch3cf3-oh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-453.560260186; Eh

Results 18741-18750 of 104510 (Search time: 0.012 seconds).