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

Search

previous
1
...
819
820
821
822
823
824
825
...
1242
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Feb-2024	h2o_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-76.4603109305; Eh
	26-Feb-2024	h2_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-1.17384974085; Eh
	26-Feb-2024	co_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-113.340322823; Eh
	26-Feb-2024	ts-auph3me-c6h5_water	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G SDD GENECP*	-908.405548278; Eh
	26-Feb-2024	ts-pdmincomplex-c6h5_water	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G SDD GENECP*	-1321.85075950; Eh
	26-Feb-2024	ch3ph3-c6h5-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-614.660208499; Eh
	26-Feb-2024	h_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-0.657778457039; Eh
	26-Feb-2024	ts-ptmincomplex-c6h5_water	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G SDD GENECP*	-1313.33579279; Eh
	26-Feb-2024	ch3c6h5-h2o-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-347.936557953; Eh
	26-Feb-2024	ch3pcl3-c6h5-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D)	-1993.62996037; Eh

Results 8211-8220 of 12418 (Search time: 0.007 seconds).