ioChem-BD Browse - Universitat Rovira i Virgili: Search

Search

previous
1
...
255
256
257
258
259
260
261
...
284
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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_opt int2o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-3607.4508979; Eh
	29-Oct-2025	/self_act_st_cycpr/self_act_st_cycpr_opt ts2n	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-3607.4514089; Eh
	29-Oct-2025	/self_act_st_cycpr/self_act_st_cycpr_opt ts3n	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-3607.4464644; Eh
	29-Oct-2025	/self_act_st_cycpr/self_act_st_cycpr_opt ts3o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-3607.4383602; Eh
	29-Oct-2025	/self_act_st_cycpr/self_act_st_cycpr_opt ts2o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-3607.4425299; Eh
	29-Oct-2025	/self_act_st_cycpr/self_act_st_cycpr_opt 3ts1n	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UwB97XD	GEN	-3607.3826967; Eh
	29-Oct-2025	/self_act_st_cycpr/self_act_st_cycpr_opt 3ts1o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UwB97XD	GEN	-3607.3996859; Eh
	29-Oct-2025	/self_act_st_cycpr/self_act_st_cycpr_opt 4_n	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-1218.228693; Eh
	27-Mar-2026	3FeMo-H2	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UPBEPBE	SDD 6-31G* GENECP*	-2775.26003195; Eh

Results 2571-2580 of 2835 (Search time: 0.001 seconds).