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

Search

previous
1
...
3339
3340
3341
3342
3343
3344
3345
...
10452
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Jul-2020	NTs_trip	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G GENECP*	-874.183417106; Eh
	16-Jan-2026	/FG_dataset/group2/ni/111 ni-4a12-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-331.94620283; eV
	6-Aug-2020	/freq/intermediates/Ru/I fcc	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-298.24775030; eV
	27-Jun-2023	SP_tsE-C3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1556.6458925; Eh
	27-Jun-2023	SP_E-F1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1819.3576348; Eh
	27-Jun-2023	tsZ-D2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1364.56003802; Eh
	27-Jun-2023	Z-B2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-2015.91673790; Eh
	7-Jul-2020	P3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G GENECP*	-1222.04855705; Eh
	6-Aug-2020	/freq/intermediates/Rh/CCl hcp	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-238.43307449; eV
	6-Aug-2020	/freq/intermediates/Rh/CCl top	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-236.54278239; eV

Results 33411-33420 of 104515 (Search time: 0.041 seconds).