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

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
12-Mar-2026	TS2c	Li, Yingzi	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	DEF2TZVP	-6627.6248738; Eh
12-Mar-2026	int1d	Li, Yingzi	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	DEF2TZVP	-6088.342334; Eh
12-Mar-2026	Anthraquinone5	Li, Yingzi	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	DEF2TZVP	-688.5451378; Eh
12-Mar-2026	Anthraquinone4	Li, Yingzi	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	DEF2TZVP	-688.5513131; Eh
12-Mar-2026	Anthracene4	Li, Yingzi	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	DEF2TZVP	-539.3059194; Eh
12-Mar-2026	TS1d	Li, Yingzi	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	DEF2TZVP	-1227.8247274; Eh
12-Mar-2026	ZnCl2c	Li, Yingzi	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	DEF2TZVP	-2699.8847422; Eh
12-Mar-2026	TS1c	Li, Yingzi	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	DEF2TZVP	-1227.8209068; Eh
16-Mar-2026	SP_E3-flat_B3LYPD3BJ	García-Padilla, Eduardo	Orca; 6.1.x; STABLE	Single point	DFT	def2-tzvppd; def2/J	-1073.89721347037653; Eh
16-Mar-2026	SP_E3-flat_PBE0D4	García-Padilla, Eduardo	Orca; 6.1.x; STABLE	Single point	DFT	def2-tzvppd; def2/J	-1073.49882912964176; Eh

Results 100991-101000 of 101944 (Search time: 0.049 seconds).