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.
	10-Oct-2024	/Principal_dataset/3g 3g-f-cation_methanol	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2314.78491411; Eh
	10-Oct-2024	/Principal_dataset/3g 3g-f-anion_dmso	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2311.96370451; Eh
	10-Oct-2024	/Principal_dataset/3g 3g-f_water	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Geometry optimization	DFT	AutoAux	-2313.93870395; Eh
	10-Oct-2024	/Water-assisted_tautomerism/SP 1I4_SP	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	-	AutoAux	-2391.70639079; Eh
	10-Oct-2024	/Water-assisted_tautomerism/SP 1I2_SP	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	-	AutoAux	-2391.68956426; Eh
	10-Oct-2024	/Water-assisted_tautomerism/SP 1I3_SP	Nesterov, Dmytro	Orca; 5.0.4; RELEASE	Single point	-	AutoAux	-2391.68796893; Eh
	2-Mar-2026	Compound 16 anti conformation PBE pcJ2	Chavez, Daniel; Cooksy, Andrew; Aguirre, Gerardo; Pearce, Harrison; Navarrette, Angelica; Ariaza, Fernanda	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RPBE1PBE	GEN GENECP	-459.7623852; Eh
	2-Mar-2026	Compound 10 anti conformation PBE pcJ2	Chavez, Daniel; Cooksy, Andrew; Aguirre, Gerardo; Pearce, Harrison; Navarrette, Angelica; Ariaza, Fernanda	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RPBE1PBE	GENECP	-1292.1634298; Eh
	2-Mar-2026	Compound 9 anti conformation PBE pcJ2	Chavez, Daniel; Cooksy, Andrew; Aguirre, Gerardo; Pearce, Harrison; Navarrette, Angelica; Ariaza, Fernanda	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RPBE1PBE	GENECP	-1252.9062777; Eh
	2-Mar-2026	Compound 14 anti conformation PBE pcJ2	Chavez, Daniel; Cooksy, Andrew; Aguirre, Gerardo; Pearce, Harrison; Navarrette, Angelica; Ariaza, Fernanda	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RPBE1PBE	GENECP	-1708.3637; Eh

Results 391831-391840 of 402241 (Search time: 0.224 seconds).