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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_dmso__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	TDDFT	aug-cc-pVDZ; AutoAux	-2313.69192579; Eh
	10-Oct-2024	/Principal_dataset/3a 3a-f-anion_methanol	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2311.99492418; Eh
	10-Oct-2024	/Principal_dataset/3a 3a-f__TDDFT	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	DFT	aug-cc-pVDZ; AutoAux	-2313.63622225; Eh
	10-Oct-2024	/Principal_dataset/3a 3a-f-anion_water	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2312.01022021; Eh
	10-Oct-2024	/Principal_dataset/3a 3a-f-anion	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2311.15988542; Eh
	10-Oct-2024	/Principal_dataset/3a 3a-f_dmso	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2313.95383861; Eh
	10-Oct-2024	/Principal_dataset/3a 3a-f	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2313.89847977; Eh
	2-Mar-2026	Compound 7 transition state between syn and anti conformation PB	Chavez, Daniel; Cooksy, Andrew; Aguirre, Gerardo; Pearce, Harrison; Navarrette, Angelica; Ariaza, Fernanda	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RPBE1PBE	GENECP	-1252.89229572; Eh
	2-Mar-2026	Compound 11 transition state between syn and anti conformation P	Chavez, Daniel; Cooksy, Andrew; Aguirre, Gerardo; Pearce, Harrison; Navarrette, Angelica; Ariaza, Fernanda	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RPBE1PBE	GENECP	-1252.89062745; Eh
	2-Mar-2026	Compound 12 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	-1292.8911871; Eh

Results 384781-384790 of 397032 (Search time: 0.22 seconds).