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.
	28-Jan-2026	SP_constrB6	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Single point	DFT	def2-tzvppd; def2/J	-656.05588308544179; Eh
	28-Jan-2026	constrB20	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Geometry optimization	DFT	def2-tzvp(-f); def2/J	-1420.39027401001226; Eh
	28-Jan-2026	constrB21	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Geometry optimization	DFT	def2-tzvp(-f); def2/J	-944.53388192363172; Eh
	28-Jan-2026	constrB24	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Geometry optimization	DFT	def2-tzvp(-f); def2/J	-1215.82460869083911; Eh
	28-Jan-2026	constrB22	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Geometry optimization	DFT	def2-tzvp(-f); def2/J	-753.01605162401427; Eh
	28-Jan-2026	constrB2	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Geometry optimization	DFT	def2-tzvp(-f); def2/J	-1001.02705467322721; Eh
	28-Jan-2026	constrB23	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Geometry optimization	DFT	def2-tzvp(-f); def2/J	-774.79162311460323; Eh
	28-Jan-2026	constrB11	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Geometry optimization	DFT	def2-tzvp(-f); def2/J	-616.67929307484246; Eh
	28-Jan-2026	constrB10	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Geometry optimization	DFT	def2-tzvp(-f); def2/J	-580.77175853624385; Eh
	28-Jan-2026	constrB1	Garcia Padilla, Eduardo	Orca; 6.1.x; STABLE	Geometry optimization	DFT	def2-tzvp(-f); def2/J	-580.77681385057326; Eh

Results 380961-380970 of 402241 (Search time: 0.2 seconds).