ioChem-BD Browse - Universitat Rovira i Virgili: Search

Search

previous
1
...
229
230
231
232
233
234
235
...
284
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Oct-2025	/S2F/SF2_opt f2_1int4o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-1317.92207042; Eh
	29-Oct-2025	/S2F/SF2_opt f2_1int1o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-1317.84030232; Eh
	29-Oct-2025	/S2F/SF2_opt f2_1ts1n	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-1317.82745711; Eh
	29-Oct-2025	/S2F/SF2_opt f2_1ts2o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-1317.83104055; Eh
	29-Oct-2025	/S2F/SF2_opt f2_1ts1o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-1317.83678992; Eh
	17-Jul-2025	/Pt3-Al2O3 Pt3-Al2O3-CH2CH2CH3-C2_(H_migration)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1258.68961975; eV
	17-Jul-2025	/Pt3-Al2O3 Pt3-Al2O3-CH2CH2CH3-TS2-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-1258.46653603; eV
	17-Jul-2025	/Pt5-C3N4 Pt5-C3N4-C3H6-TS_(σ_adsorption)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-544.79901562; eV
	17-Jul-2025	/Pt5-C3N4 Pt5-C3N4-CH3+CH2CH3	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-554.76952932; eV
	29-Oct-2025	/S2F/SF2_opt f2_1int3oa	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-1317.90305853; Eh

Results 2311-2320 of 2835 (Search time: 0.002 seconds).