ioChem-BD Browse - Universitat Rovira i Virgili: Search

Search

previous
1
...
243
244
245
246
247
248
249
...
255
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Oct-2025	/S8F/S8F_sp f8_1ts2o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-3707.4289785; Eh
	29-Oct-2025	/S8F/S8F_sp f8_1int4o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-3707.4942136; Eh
	29-Oct-2025	/self_act_st/self_act_st_sp ts1	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UwB97XD	GEN	-3185.6622672; Eh
	29-Oct-2025	/reac_prod_actspec_cyc/sp sf2	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-896.4051817; 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
	29-Oct-2025	/self_act_st_cycpr/self_act_st_cycpr_sp 3ts1n	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	UwB97XD	6-31G(D,P) GEN	-3606.88332525; Eh
	29-Oct-2025	/self_act_st_cycpr/self_act_st_cycpr_sp ts2n	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-3606.95307764; Eh
	29-Oct-2025	/S3H/S3H_sp ts_h3_1ts5o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-1616.89071208; 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
	29-Oct-2025	/S9/S9_opt s9_int1o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-4005.40470337; Eh

Results 2451-2460 of 2546 (Search time: 0.002 seconds).