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

Search

previous
1
...
130
131
132
133
134
135
136
...
169
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Dec-2021	ch3cooch3-cl-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-728.832717049; Eh
	9-Dec-2021	ch3cooch3-nh2-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-324.488042682; Eh
	30-Sep-2021	/Water/TS_water ch3br-OTf-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-1014.88290959; Eh
	30-Sep-2021	/Water/TS_water ch3seh-OTf-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-3403.83352508; Eh
	30-Sep-2021	/Water/TS_water ch3OTf-OTs-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1896.65744674; Eh
	30-Sep-2021	/Water/TS_water ch3OTf-ph2-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1344.20918197; Eh
	30-Sep-2021	/Water/TS_water ch3OTf-nh2-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1057.58288341; Eh
	30-Sep-2021	/Water/TS_water ch3cn-i-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-144.287673908; Eh
	9-Dec-2021	ch3nh3-sch2ch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-573.913692979; Eh
	9-Dec-2021	ch3nh3-ph2-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-438.997499619; Eh

Results 1321-1330 of 1688 (Search time: 0.003 seconds).