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

Search

previous
1
...
1177
1178
1179
1180
1181
1182
1183
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/vacuum/complexes ofenofecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+g; sdd*	-1274.17400025; Eh
	3-Nov-2017	Ph-Ph	Fako, Edvin	vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only	Geometry optimization	-	-	-145.04101725; eV
	3-Nov-2017	H2O	Fako, Edvin	vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only	Geometry optimization	-	-	-14.21914418; eV
	8-May-2017	Cu-4-39	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex	Improved Dimer Method	-	-	-168.81102118; eV
	8-May-2017	Pd-4-13	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-282.90140464; eV
	23-Aug-2018	/ni3p2_ni2p/ts_methyl_but_ol c2h3+h_1	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-722.74108440; eV
	23-Aug-2018	/ni3p2_ni2p/ts_methyl_but_ol ts_2_3_1	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-722.15000420; eV
	23-Aug-2018	/ni3p2_ni2p/ts_methyl_but_ol c2h3+h_2	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-722.56297408; eV
	23-Aug-2018	/ni3p2_ni2p/ts_c2h2 ts_5_6_2	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-672.72057180; eV
	23-Aug-2018	/ni3p2_ni2p/c2h4 4	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-666.10433453; eV

Results 11791-11800 of 104079 (Search time: 0.008 seconds).