ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Mar-2026	SP_E3-flat_M06D4	García-Padilla, Eduardo	Orca; 6.1.x; STABLE	Single point	DFT	def2-tzvppd; def2/J	-1073.91589720635807; Eh
	16-Mar-2026	SP_E3c_TPSShD3BJ	García-Padilla, Eduardo	Orca; 6.1.x; STABLE	Single point	DFT	def2-tzvppd; def2/J	-1074.36712772175088; Eh
	16-Mar-2026	NBO_TSF3b-chair	García-Padilla, Eduardo	Orca; 6.1.x; STABLE	Single point	DFT	def2-tzvppd; def2/J	-1089.84213899031465; Eh
	16-Mar-2026	SP_E3-flat_M06	García-Padilla, Eduardo	Orca; 6.1.x; STABLE	Single point	DFT	def2-tzvppd; def2/J	-1073.91589720635807; Eh
	16-Mar-2026	NBO_TSE3b-chair	García-Padilla, Eduardo	Orca; 6.1.x; STABLE	Single point	DFT	def2-tzvppd; def2/J	-1073.88307745119960; Eh
	16-Mar-2026	NBO_TSF2b	García-Padilla, Eduardo	Orca; 6.1.x; STABLE	Single point	DFT	def2-tzvppd; def2/J	-1089.85149358973695; Eh
	16-Mar-2026	NBO_TSE2b	García-Padilla, Eduardo	Orca; 6.1.x; STABLE	Single point	DFT	def2-tzvppd; def2/J	-1073.86999847889615; Eh
	7-Jun-2024	/Reactivity sphere75-2-OCHCHCOH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	7-Jun-2024	/Reactivity sphere75-3-OCHCHCOH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	7-Jun-2024	/Reactivity sphere75-3-OCHCH2	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-

Results 101001-101010 of 101944 (Search time: 0.06 seconds).