ioChem-BD Browse - Universitat Rovira i Virgili: Search

Search

previous
1
...
230
231
232
233
234
235
236
...
284
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Jul-2025	/Pt3-Al2O3 Pt3-Al2O3-CH2CHCH3-C1_(H_migration)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1259.57748682; eV
	17-Jul-2025	/Pt5-C3N4 Pt5-C3N4-C3H6-TS_(π_adsorption)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-546.21294865; eV
	17-Jul-2025	/Pt3-Al2O3 Pt3-Al2O3-CH2CH2CH3-TS2-C2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-1258.56432520; eV
	17-Jul-2025	/Pt5-C3N4 Pt5-C3N4-CH2+CHCH3(π_adsorption)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-547.40981311; eV
	17-Jul-2025	/Pt5-C3N4 Pt5-C3N4-CH2+CHCH3_(σ_adsorption)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-545.05396754; eV
	17-Jul-2025	/Pt3-Al2O3 Pt3-Al2O3-CH2CHCH3-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1258.69924710; eV
	17-Jul-2025	/Pt3-Al2O3 Pt3-Al2O3-CH2CHCH3-C2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1258.79694311; eV
	29-Oct-2025	/S2F/SF2_opt f2_1ts3oa	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-1317.85900142; Eh
	29-Oct-2025	/S2F/SF2_opt f2_1ts4oa	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-1317.89698646; Eh
	29-Oct-2025	/reac_prod_actspec_cyc/opt s5	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-2052.99200752; Eh

Results 2321-2330 of 2835 (Search time: 0.001 seconds).