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

Search

previous
1
...
1202
1203
1204
1205
1206
1207
1208
...
1236
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/Water/TS_water ch3och2ch3-i-ts_6311+Gd-112	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-
	30-Sep-2021	/Water/TS_water ch3i-och2ch3-ts_6311+Gd-2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-205.906232515; Eh
	30-Sep-2021	/Water/TS_water ch3cl-och2ch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-654.740971335; Eh
	30-Sep-2021	/Water/TS_water ch3cn-och2ch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-287.334421717; Eh
	30-Sep-2021	/Water/TS_water ch3nch33-sch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-652.541918683; Eh
	30-Sep-2021	/Water/TS_water ch3nch33-sh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-613.226238139; Eh
	30-Sep-2021	/Water/TS_water ch3nch33-och2ch2ch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-408.204661935; Eh
	30-Sep-2021	/Water/TS_water ch3nch33-cf3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-552.118921216; Eh
	30-Sep-2021	/Water/TS_water ch3nch33-nh2-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-270.329964516; Eh
	30-Sep-2021	/Water/TS_water ch3nch33-f-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-314.296532899; Eh

Results 12041-12050 of 12354 (Search time: 0.009 seconds).