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Collection hits:

Collection Name
Long-Range 5 J Coupling in Brominated Benzaldehydes

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Oct-2024	/Principal_dataset/3a 3a-f-cation_dmso__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-2314.53183079; Eh
	10-Oct-2024	/Principal_dataset/3a 3a-f-cation_water__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-2314.52210653; Eh
	10-Oct-2024	/Principal_dataset/3a 3a-f-cation_dmso	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2314.79393389; Eh
	10-Oct-2024	/Principal_dataset/3a 3a-f-cation	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2314.49065417; Eh
	10-Oct-2024	/Principal_dataset/3a 3a-f_water	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2313.94490074; Eh
	2-Mar-2026	Compound 14 anti conformation B3LYP pcJ2	Chavez, Daniel; Cooksy, Andrew; Aguirre, Gerardo; Pearce, Harrison; Navarrette, Angelica; Ariaza, Fernanda	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	GENECP	-1709.1669394; Eh
	2-Mar-2026	Compound 4 anti conformation B3LYP pcJ2	Chavez, Daniel; Cooksy, Andrew; Aguirre, Gerardo; Pearce, Harrison; Navarrette, Angelica; Ariaza, Fernanda	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	GENECP	-876.6000903; Eh
	2-Mar-2026	Compound 12 syn conformation B3LYP pcJ2	Chavez, Daniel; Cooksy, Andrew; Aguirre, Gerardo; Pearce, Harrison; Navarrette, Angelica; Ariaza, Fernanda	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	GENECP	-1292.8873574; Eh
	2-Mar-2026	Compound 7 anti conformation B3LYP pcJ2	Chavez, Daniel; Cooksy, Andrew; Aguirre, Gerardo; Pearce, Harrison; Navarrette, Angelica; Ariaza, Fernanda	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	GENECP	-1253.5743831; Eh

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