ioChem-BD Browse - Universitat Rovira i Virgili: Search

Search

previous
1
...
193
194
195
196
197
198
199
...
284
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Sep-2024	/Mec_Figure2_S8-F_anion f8-ts1	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-3706.86412040; Eh
	29-Oct-2025	/S9/S9_sp s9_int3oa	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-4006.0128273; Eh
	29-Oct-2025	/S9/S9_sp s9_int4o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-4006.0122376; Eh
	29-Oct-2025	/S9/S9_sp s9_int3ob	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-819.9709969; Eh
	29-Oct-2025	/S9/S9_sp s9_int2o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-819.968625; Eh
	27-Aug-2025	/Mechanism_A fig1_intVI_BF3_mig1-2	Nuñez Rapan, Gonzalo Dario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G++(D,P) GENECP	-2772.34730593; Eh
	27-Aug-2025	/Mechanism_B fig2_ts_intIX-prodA	Nuñez Rapan, Gonzalo Dario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-311G++(D,P) GENECP	-1993.00086922; Eh
	27-Aug-2025	/Mechanism_A fig1_int_VIII_BF3	Nuñez Rapan, Gonzalo Dario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G++(D,P) GENECP	-1892.59297813; Eh
	27-Aug-2025	/Mechanism_A fig1_ts_VI-VII	Nuñez Rapan, Gonzalo Dario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-311G++(D,P) GENECP	-2772.33348604; Eh
	9-Jun-2025	ss5-2H-e	Masip, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-3589.12688590; Eh

Results 1951-1960 of 2835 (Search time: 0.002 seconds).