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

Search

previous
1
...
2128
2129
2130
2131
2132
2133
2134
...
10451
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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
	1-Dec-2017	/Racemization/Scan2 Scan2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-456.248261164; 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
	8-May-2017	Ru-2-27	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-360.51025569; eV
	29-Feb-2016	FCa-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-2464.19675875; Eh
	2-Aug-2018	MDsnap_trimer2_4000	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2222.34334932; eV
	28-Nov-2017	ol-IrFe-2215	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-431.89559876; eV

Results 21301-21310 of 104508 (Search time: 0.013 seconds).