ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-Jan-2026	/Substrate_scope CoTMP2_2-methoxypyridine-O-newb	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1324.74637082; Eh
	31-Jan-2026	/Substrate_scope CoTMP2_2-methoxypyridine-N	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1324.76065420; Eh
	31-Jan-2026	/di-nuclear_Co_and_Fe_complexes CoTMP2_pyridine-proddimerbr-M7	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1602.34994468; Eh
	31-Jan-2026	/di-nuclear_Co_and_Fe_complexes CoTMP2_pyridine-proddimert-M7	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1602.31930016; Eh
	31-Jan-2026	/Substrate_scope CoTMP2_pyridine_scanNHpara_TS-dispf	Mu, Manting	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1210.23996738; Eh
	31-Jan-2026	/Substrate_scope CoTMP2_pyridine_scanNHpara_TS-dispb	Mu, Manting	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1210.24944232; Eh
	31-Jan-2026	/Substrate_scope CoTMP2_pyridine_scanNHmeta_TS-dispf	Mu, Manting	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1210.24037930; Eh
	31-Jan-2026	/Substrate_scope CoTMP2_pyridine_scanNHmeta_TS-dispb	Mu, Manting	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1210.24956850; Eh
	31-Jan-2026	/Substrate_scope CoTMP2_pyridine_scanNHmeta_TS	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1210.20136192; Eh
	31-Jan-2026	/pyridine_C-H_metalations/Co CoTMP2_pyridine2new	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1458.46903969; Eh

Results 383311-383320 of 397867 (Search time: 0.253 seconds).