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

Search

previous
1
...
940
941
942
943
944
945
946
...
1285
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	15-Jul-2024	/Geom_Opt_SI_Additional ³TS_s10_c1	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	6-31G SDD GENECP*	-4347.73334401; Eh
	15-Jul-2024	/Geom_Opt_SI_Additional ³TS_s10	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	6-31G SDD GENECP*	-4347.73403526; Eh
	15-Jul-2024	/Geom_Opt_SI_Additional ³I_s1	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G SDD GENECP*	-4347.80183072; Eh
	15-Jul-2024	/Geom_Opt_SI_Additional ²TS_s9	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	6-31G SDD GENECP*	-1445.07444944; Eh
	15-Jul-2024	/Geom_Opt_SI_Additional ²TS_s8	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	6-31G SDD GENECP*	-1445.0619328; Eh
	15-Jul-2024	/Geom_Opt_SI_Additional ³TS_s11	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	6-31G SDD GENECP*	-4347.72771574; Eh
	30-Sep-2021	/Water/TS_water ch3c6h5-br-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-284.848259871; Eh
	30-Sep-2021	/Water/TS_water ch3hcooo-nh2-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-360.315533014; Eh
	30-Sep-2021	/Water/TS_water ch3c6h5-och3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-386.792117150; Eh
	30-Sep-2021	/Water/TS_water ch3c6h5-oh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-347.483310628; Eh

Results 9421-9430 of 12842 (Search time: 0.008 seconds).