ioChem-BD Browse - Universitat Rovira i Virgili: Search

Search

previous
1
...
233
234
235
236
237
238
239
...
255
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Oct-2025	/S9/S9_opt ts_s9_ts1n_4	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-4005.39147483; Eh
	29-Oct-2025	/S2F/S2F_sp f2_1ts2o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-1318.1213438; Eh
	29-Oct-2025	/S9/S9_sp s9_ts1o_2	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-4005.9466617; Eh
	29-Oct-2025	/reac_prod_actspec_cyc/sp fs6	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-2489.2738624; Eh
	29-Oct-2025	/reac_prod_actspec_cyc/sp s7	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-2787.5107174; Eh
	29-Oct-2025	/self_act_st_cycpr/self_act_st_cycpr_opt tri_MECP_s8_cyclopropanone	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-3607.4370967; Eh
	29-Oct-2025	/self_act_st_cycpr/self_act_st_cycpr_sp 3ts1o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	UwB97XD	6-31G(D,P) GEN	-3606.90096380; Eh
	29-Oct-2025	/S3H/S3H_opt 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	/S7F/S7F_opt ts_f7_1ts1o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-3308.69825116; Eh
	29-Oct-2025	/S8F/S8F_opt f8_1ts2o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-3706.86900773; Eh

Results 2351-2360 of 2546 (Search time: 0.001 seconds).