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

Search

previous
1
...
368
369
370
371
372
373
374
...
1285
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Sep-2023	OTFAanion	Xie, Jiale	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	DEF2TZVP	-526.3710256; Eh
	30-Sep-2021	/Water/TS_water ch3och3-oh-ts_6311+Gd180	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	-	6-311+G(D)	-230.991759919; Eh
	30-Sep-2021	/Water/TS_water ch3och3-oh-ts_6311+Gd180-1	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-230.991784283; Eh
	30-Sep-2021	/Water/TS_water ch3br-cl-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-513.482788397; Eh
	30-Sep-2021	/Water/TS_water ch3br-nh2-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-109.136239939; Eh
	30-Sep-2021	/Water/TS_water ch3cl-sh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-899.091328002; Eh
	30-Sep-2021	/Water/TS_water ch3cl-cl-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-960.535750606; Eh
	30-Sep-2021	/Water/TS_water ch3cn-f-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-232.751343133; Eh
	30-Sep-2021	/Water/TS_water ch3oh-oh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-191.683690271; Eh
	30-Sep-2021	/Water/TS_water ch3och3-oh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-230.991675250; Eh

Results 3701-3710 of 12842 (Search time: 0.004 seconds).