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 R_quinazoline	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-417.831190716; Eh
	31-Jan-2026	/Substrate_scope R_pyridazine	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-264.200159889; Eh
	31-Jan-2026	/Substrate_scope R_pyrimidine	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-264.237292378; Eh
	29-Jun-2025	Allethrin_RR_CONF182_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.43587162; Eh
	31-Jan-2026	/Substrate_scope CoTMP2_N-dimethylaniline_scanNHmeta_TSb-dispfb	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1328.14511737; Eh
	31-Jan-2026	/Substrate_scope CoTMP2_N-dimethylaniline_scanNHortho_TS-dispf	Mu, Manting	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1328.15805402; Eh
	31-Jan-2026	/Substrate_scope CoTMP2_N-dimethylaniline_scanNHortho_TS-dispb	Mu, Manting	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN	-1328.15285783; Eh
	31-Jan-2026	/Substrate_scope CoTMP2_N-dimethylaniline_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	-1328.15168119; Eh
	31-Jan-2026	/Substrate_scope CoTMP2_N-dimethylaniline_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	-1328.15164758; Eh
	31-Jan-2026	/Substrate_scope CoTMP2_N-dimethylaniline_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	-1328.14672787; Eh

Results 386951-386960 of 397850 (Search time: 0.242 seconds).