ioChem-BD Browse - Universitat Rovira i Virgili: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
29-Sep-2020	TBA	Masip, Albert	ADF; 2017	Geometry optimization	BP86	TZ2P	-10.29566200; Eh
17-Jul-2020	/U2N U2N@Ih(7)-C80	Rosello, Yannick	ADF; 2017	Geometry optimization	PBE0 == Not Default ==	TZP	-33.20689102; Eh
17-Jul-2020	/U2C U2C@Ih(7)-C80	Rosello, Yannick	ADF; 2017	Geometry optimization	PBE0 == Not Default ==	TZP	-33.08700361; Eh
14-May-2019	/1-2 CF-U2-quintet	Moreno Vicente, Antonio	ADF; 2017	Geometry optimization	DFT	TZP	-43.34268583; Eh
14-May-2019	/1-2 CF-U2-singlet	Moreno Vicente, Antonio	ADF; 2017	Geometry optimization	DFT	TZP	-43.88568947; Eh
7-May-2019	Three_MIB	Azmani, Khalid	Mopac; 2016; 16.093L 64BITS	Geometry optimization	PM6	-	-14278.395478000648; nonsi:hartree
1-Apr-2016	Chapter 4 Supporting Information	Saureu, Sergi	-	-	-	-	-	-	-	-
16-Feb-2018	PCo4_S2prime_opt	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevC.01	Geometry optimization Minimum	UB3LYP	lanl2dz; 6-31g(d,p); 6-31g	-7086.53814518; Eh
20-Nov-2020	GD2Fe4O_7_20	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-7000.58276659; Eh
16-Feb-2018	PCo4_S2prime_freq	Poblet, Josep M.	Gaussian; 09; EM64L-G09RevC.01	Geometry optimization Structure	UB3LYP	-	-7086.53814541; Eh

Results 31-40 of 2546 (Search time: 0.0 seconds).