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

Search

previous
1
2
3
4
5
6
7
...
9163
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	21-Jul-2017	TS(2-4)g	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RM06	6-31G; SDD*	-1137.96264133; Eh
	21-Jul-2017	TS(2-4)h	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RM06	6-31G; SDD*	-1137.96864593; Eh
	21-Jul-2017	Int2h	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RM06	6-31G; SDD*	-980.886460487; Eh
	21-Jul-2017	Int4h	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RM06	6-31G; SDD*	-1137.99601432; Eh
	21-Jul-2017	Int4g	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RM06	6-31G; SDD*	-1137.99647206; Eh
	21-Jul-2017	2k	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RM06	6-31G*	-157.086411748; Eh
	14-Jul-2015	Adsorption_of_ClC6H4NO2_on_c-Pt	Almora, Neyvis	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Geometry optimization	-	-	-1725.31315030; eV
	30-Jun-2020	i111101	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-144.68694271; eV
	30-Jun-2020	i110101	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-137.83783813; eV
	21-Jul-2017	TS(4-13)h	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RM06	6-31G; SDD*	-1137.98073062; Eh

Results 31-40 of 91622 (Search time: 0.003 seconds).