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

Search

previous
1
...
987
988
989
990
991
992
993
...
1285
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/Water/adducts_water/add_sch2ch3 ch3sch2ch3-c6h5_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-749.147629191; Eh
	30-Sep-2021	/Water/adducts_water/add_sch2ch3 ch3sch2ch3-cf3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-815.898735642; Eh
	30-Sep-2021	/Water/adducts_water/add_sch2ch3 ch3sch2ch3-br_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-530.735510954; Eh
	30-Sep-2021	/Water/adducts_water/add_sch2ch3 ch3sch2ch3-cl_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-977.796138877; Eh
	30-Sep-2021	/Water/adducts_water/add_sch2ch3 ch3sch2ch3-i_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-528.969251762; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3cn ch3cn-br_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-146.150107759; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3cn ch3cn-sh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-531.754411871; Eh
	30-Sep-2021	/Water/adducts_water/add_sch2ch3 ch3sch2ch3-nh2_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-
	30-Sep-2021	/Water/adducts_water/add_ch3cn ch3cn-nh2_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-
	30-Sep-2021	/DCM/TS_DCM ch3c6h5-och2ch3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-426.115757765; Eh

Results 9891-9900 of 12842 (Search time: 0.009 seconds).