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

Search

previous
1
...
5817
5818
5819
5820
5821
5822
5823
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/DCM/adducts_DCM/add_ch3sh ch3sh-oh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-514.671307828; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3sh ch3sh-sh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-837.689104513; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3sh ch3sh-f_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-538.759248960; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3sh ch3sh-cn_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-
	29-Jul-2021	i202101+i121102-i323103+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-177.54974961; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3oh ch3oh-nch33_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-290.293354888; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3oh ch3oh-cf3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-453.591845258; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3oh ch3oh-sch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-554.017041425; Eh
	30-Sep-2021	/DCM/TS_DCM ch3ooh-sch2ch3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-668.455941136; Eh
	30-Sep-2021	/DCM/TS_DCM ch3ooh-nhcho-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-360.326534434; Eh

Results 58191-58200 of 104126 (Search time: 0.034 seconds).