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

Search

previous
1
...
1876
1877
1878
1879
1880
1881
1882
...
10451
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Dec-2017	/Racemization/TS_H/Scan/DZP DZP	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.47243730; Eh
	26-Oct-2017	/THF 9-Br-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-1336.69800763; Eh
	17-Oct-2017	/Adsorption/niru/7x4 G1_1	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-588.64228227; eV
	17-Oct-2017	/Adsorption/niru/7x4 G6_1	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-595.66643908; eV
	8-May-2017	Ru-3-50	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-356.54686347; eV
	26-Oct-2017	/THF TS-1-2-Br-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-1797.83515434; Eh
	17-Oct-2017	/Adsorption/niru/7x4 B_4	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-701.38702429; eV
	28-Nov-2017	ol-RuIr-0000	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-422.00957650; eV
	8-Nov-2018	/water/complexes aq-sime3znch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-676.3543454; Eh
	26-Oct-2017	/THF Phrad	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-231.634164717; Eh

Results 18781-18790 of 104510 (Search time: 0.013 seconds).