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

Search

previous
1
...
1241
1242
1243
1244
1245
1246
1247
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Aug-2018	/ni3p1_ni2p/h2 1	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-642.08354226; eV
	19-Sep-2018	/0_electrons/1_H+/Mo2O2S6H B	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-2.65022452; Eh
	23-Jul-2018	/2butyne/Ni/111/1H C4H7NT+Hcis	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-312.48962260; eV
	23-Jul-2018	/2butyne/Ni/111/9H C4H7NTtoC4H8trans	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-338.24840821; eV
	2-Aug-2018	MDsnap_dimer1_3120	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2220.65576120; eV
	2-Aug-2018	MDsnap_trimer1_1100	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2221.29264930; eV
	2-Aug-2018	MDsnap_dimer1_2860	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2220.54912617; eV
	2-Aug-2018	MDsnap_dimer1_3160	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2220.05868153; eV
	23-Aug-2018	/ni3p1_ni2p/ch3 1	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-655.55701118; eV
	23-Aug-2018	/ni3p1_ni2p/h2 3	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-641.95382193; eV

Results 12431-12440 of 104079 (Search time: 0.01 seconds).