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

Search

previous
1
...
1245
1246
1247
1248
1249
1250
1251
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jul-2018	/2butyne/Ni/100/8H C4H8cis	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-305.18136440; eV
	23-Jul-2018	/2butyne/Ni/100/8H C4H6	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-305.17946294; eV
	15-Oct-2018	3_2-m06l	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31+g(d)	-1362.02130952; Eh
	15-Oct-2018	1_6-m06l	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31+g(d)	-1211.61255337; Eh
	15-Oct-2018	7_3-m06l	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31+g(d)	-1304.50905415; Eh
	2-Aug-2018	MDsnap_trimer1_1140	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2221.50773402; eV
	23-Jul-2018	/2butyne/Ni/111/1H C4H7NT+HtoC4H8trans	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-311.87049980; eV
	23-Jul-2018	/2butyne/Ni/111/1H C4H6toC4H7NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-308.36577727; eV
	23-Jul-2018	/2butyne/Ni/100/8H C4H8trans	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-305.24050031; eV
	23-Jul-2018	/2butyne/Pd/100/1H C4H6	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-271.74514136; eV

Results 12471-12480 of 104079 (Search time: 0.01 seconds).