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

Search

previous
1
...
1172
1173
1174
1175
1176
1177
1178
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Feb-2019	sa-AgRh-0111	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-139.32479625; eV
	12-Feb-2019	sa-AgRe-0111	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-142.71152870; eV
	12-Feb-2019	sa-AgRu-0111	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-140.16844789; eV
	12-Feb-2019	sa-AgZn-0111	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-134.72975393; eV
	23-Aug-2018	/ni3p2_ni2p/ts_methyl_but_ol ts_3_4_2	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-721.68381914; eV
	15-Oct-2018	b_2-OPBE	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UOPBE	6-31+g(d)	-1400.03266679; Eh
	15-Oct-2018	a_6-OPBE	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UOPBE	6-31+g(d)	-1400.03218967; Eh
	31-Aug-2016	vinylcarboante	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	-	-728.984535755; Eh
	23-Jul-2018	/1butyne/Pd/111/1H C4H7T+H	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-304.31547860; eV
	23-Jul-2018	/1butyne/Pd/111/1H C4H6toC4H7T	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-299.79043423; eV

Results 11741-11750 of 104079 (Search time: 0.009 seconds).