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-methylpyridine-new2	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1249.57822574; Eh
	29-Jun-2025	Allethrin_RR_CONF232_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.43420509; Eh
	31-Jan-2026	/Substrate_scope CoTMP2_pyrimidine_scanNHmeta_TSb-dispf	Mu, Manting	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1226.27335157; Eh
	31-Jan-2026	/Substrate_scope CoTMP2_pyrimidine_scanNHmeta_TSb-dispb	Mu, Manting	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1226.28923744; Eh
	31-Jan-2026	/Substrate_scope CoTMP2_pyridine_scanNHpara_TS	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1210.20035688; Eh
	31-Jan-2026	/pyridine_C-H_metalations/Co I2	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1210.24302452; Eh
	31-Jan-2026	/pyridine_C-H_metalations/Co I1	Mu, Manting	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1210.22718606; Eh
	31-Jan-2026	/pyridine_C-H_metalations/Co TS2	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1210.22672686; Eh
	31-Jan-2026	/pyridine_C-H_metalations/Co TS1	Mu, Manting	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization TS	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1210.22427470; Eh
	31-Jan-2026	/pyridine_C-H_metalations/Co 2a	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1210.26450143; Eh

Results 386971-386980 of 397850 (Search time: 0.234 seconds).