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

Search

previous
1
...
959
960
961
962
963
964
965
...
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_ch3och2ch3 ch3och2ch3-cf3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-532.242244912; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3och2ch3 ch3och2ch3-cl_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-654.813474623; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3cf3 ch3cf3-sch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-815.949127099; Eh
	30-Sep-2021	/Water/TS_water ch3cn-br-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-146.069008036; Eh
	30-Sep-2021	/Water/TS_water ch3cl-nh2-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-556.187577260; Eh
	30-Sep-2021	/Water/TS_water ch3sch3-nh2-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-534.069134725; Eh
	30-Sep-2021	/Water/TS_water ch3oh-nh2-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-171.770197475; Eh
	30-Sep-2021	/Water/TS_water ch3cn-oh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-208.698062686; Eh
	30-Sep-2021	/Water/TS_water ch3cn-cn-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-225.711545300; Eh
	30-Sep-2021	/DCM/EG_LG_DCM hcooo_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-264.489578066; Eh

Results 9611-9620 of 12842 (Search time: 0.017 seconds).