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.
	2-Mar-2026	Compound 1 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	-836.7044821; Eh
	2-Mar-2026	Compound 16 syn 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	-459.7613752; Eh
	2-Mar-2026	Compound 12 syn 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	-1292.1706264; Eh
	2-Mar-2026	Compound 3 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	-836.7077804; Eh
	2-Mar-2026	Compound 4 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	-875.9702079; Eh
	2-Mar-2026	Compound 2 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	-875.9613693; Eh
	2-Mar-2026	Compound 15 syn 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	-420.4991098; Eh
	5-Mar-2026	TSIVs_S_isomer_sp	Schmoltzi, Lisa; Kästner, Johannes	TURBOMOLE; 7.7.1	Single point	U-DFT	def2-TZVP	-5368.985339042; Eh
	5-Mar-2026	2-Naphthylcarbaldehyde_opt	Schmoltzi, Lisa; Kästner, Johannes	TURBOMOLE; 7.7.1	Single point Minimum	U-DFT	def2-mSVP	-498.1167710795; Eh
	5-Mar-2026	TSIIIai_sp	Schmoltzi, Lisa; Kästner, Johannes	TURBOMOLE; 7.7.1	Single point	U-DFT	def2-TZVP	-5368.990150252; Eh

Results 388651-388660 of 402241 (Search time: 0.211 seconds).