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

Search

previous
1
...
975
976
977
978
979
980
981
...
1285
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/DCM/TS_DCM ch3c6h5-br-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-284.851887135; Eh
	30-Sep-2021	/DCM/TS_DCM ch3c6h5-i-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-283.065212561; Eh
	30-Sep-2021	/DCM/TS_DCM ch3c6h5-cl-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-731.902581805; Eh
	30-Sep-2021	/DCM/TS_DCM ch3ash2-cn-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2369.91164512; Eh
	30-Sep-2021	/DCM/TS_DCM ch3ash2-f-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2376.94529926; Eh
	30-Sep-2021	/Water/TS_water ch3hcooo-sh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-703.213563824; Eh
	30-Sep-2021	/Water/TS_water ch3hcooo-och3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-419.538565554; Eh
	30-Sep-2021	/DCM/TS_DCM ch3nch33-cl-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-674.673946478; Eh
	30-Sep-2021	/DCM/TS_DCM ch3hcooo-nhcho-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-473.712496516; Eh
	30-Sep-2021	/DCM/TS_DCM ch3hcooo-cf3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-642.095392907; Eh

Results 9771-9780 of 12842 (Search time: 0.008 seconds).