ioChem-BD Browse - Universitat Rovira i Virgili: Search

Search

previous
1
...
235
236
237
238
239
240
241
...
284
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-CH2+CHCH3_(σ_adsorption)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1258.15188346; eV
	17-Jul-2025	/Pt3 Naked_Pt3_b	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-8.46309717; eV
	29-Oct-2025	/reac_prod_actspec_cyc/opt fs8_l	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-3285.29912020; Eh
	29-Oct-2025	/reac_prod_actspec_cyc/opt fs6	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-2488.94906966; Eh
	29-Oct-2025	/reac_prod_actspec_cyc/opt s2	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-796.279781395; Eh
	29-Oct-2025	/reac_prod_actspec_cyc/opt s6	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-2389.01715078; Eh
	29-Oct-2025	/reac_prod_actspec_cyc/opt S8	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-3185.7411691; Eh
	17-Jul-2025	/Pt4 Naked_Pt4_b	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-13.09856434; eV
	17-Jul-2025	/Pt5 Naked_Pt5_b	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-17.69112298; eV
	17-Jul-2025	/Pt5 Naked_Pt5_d	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-17.66035537; eV

Results 2371-2380 of 2835 (Search time: 0.002 seconds).