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

Search

previous
1
...
2163
2164
2165
2166
2167
2168
2169
...
10451
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Jun-2018	H2O-MoO3-x	Rellán, Marcos; Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	PBE	-	-1212.91939578; eV
	8-May-2017	Ru-36208	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-380.55500961; eV
	23-Jul-2018	/1butene/Ni/111/1H C4H9NT+HtoC4H10NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-306.96098045; eV
	8-May-2017	Ru-32211	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-365.52757383; eV
	23-Jul-2018	/1butene/Ni/111/1H C4H10T	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-307.77684050; eV
	21-Jun-2018	/THF_solvent Bc-Ligand_THF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-31G(d)	-1112.00383035; Eh
	8-May-2017	Ru-2-02	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Improved Dimer Method	-	-	-367.24177197; eV
	8-May-2017	Pt-4-47	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-317.65778540; eV
	8-May-2017	Pt-5-22	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-320.87649353; eV
	21-Jun-2018	/THF_solvent 4a_dimer_THF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	SDD; 6-31G(d)	-3193.24057977; Eh

Results 21651-21660 of 104508 (Search time: 0.013 seconds).