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

Search

previous
1
...
502
503
504
505
506
507
508
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	21-Oct-2016	Pd-b3	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-328.86492324; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Nd-Ref-2-t-1081-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1382.26619108; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Mg-Ref-2-t-1701-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1386.23925236; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Nd-Ref-2-t-1201-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1382.35403147; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Al-Ref-2-t-1641-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1376.23696716; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-t-1101-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1402.74448676; eV
	21-Jul-2017	TS(6-9)b	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G; SDD*	-1253.47078441; Eh
	21-Jul-2017	TS(5-8)b	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31G; SDD*	-1253.47178708; Eh
	21-Jul-2017	TS(5-6)b	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31G; SDD*	-1253.46795137; Eh
	21-Jul-2017	TS(4-5)b	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	6-31G; SDD*	-1253.47780849; Eh

Results 5041-5050 of 104124 (Search time: 0.006 seconds).