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

Search

previous
1
...
2130
2131
2132
2133
2134
2135
2136
...
10451
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-May-2017	Ru-2-22	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-360.54008279; eV
	8-May-2017	Ru-37201	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-384.49515683; eV
	2-Aug-2018	MDsnap_trimer2_3960	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2223.59331110; eV
	23-Jul-2018	/Isobutene/Pd/100/1H C4H9NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-278.61723982; eV
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631dp NButylamine	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D,P)	-213.845579936; Eh
	23-Jul-2018	/Isobutene/Pd/100/8H C4H8	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-306.07564497; eV
	8-May-2017	Pt-4-19	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-317.95789423; eV
	29-Feb-2016	TS3a-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D3	6-311G**	-3793.31646730; Eh
	8-May-2017	Ru-33003	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-355.84101054; eV
	8-May-2017	Pt-1-02	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-336.12903268; eV

Results 21321-21330 of 104508 (Search time: 0.015 seconds).