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

Search

previous
1
...
427
428
429
430
431
432
433
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-May-2017	Pt-5-19	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-313.88711262; eV
	29-Feb-2016	Int3a-cis-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-3793.37871613; Eh
	2-Aug-2018	MDsnap_trimer2_3840	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2222.54605057; eV
	2-Aug-2018	MDsnap_trimer2_3860	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2221.84748591; eV
	1-Dec-2017	/Racemization/From6RingTo5/Al_Cat/No_CO2/Scan/Zoom Zoom	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.90155024; Eh
	1-Dec-2017	/Racemization/From6RingTo5/Al_Cat/No_CO2/FC_H FC_H	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.94080460; Eh
	1-Dec-2017	/Racemization/From6RingTo5/Al_Cat/No_CO2/Scan Scan	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.49527700; Eh
	1-Dec-2017	/Racemization/From6RingTo5/Product_6 Product_6	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-456.926107755; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631d TS2NW	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31+G(D)	-849.697623839; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631d TS2WW	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31+G(D)	-712.306612116; Eh

Results 4291-4300 of 104124 (Search time: 0.005 seconds).