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

Search

previous
1
...
349
350
351
352
353
354
355
...
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/ch3-EG_LG_water ch3ooh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-190.922579385; Eh
	30-Sep-2021	/Water/ch3-EG_LG_water ch3sh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-438.737469072; Eh
	30-Sep-2021	/Water/EG_LG_water nh2_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-56.0434760254; Eh
	30-Sep-2021	/Water/EG_LG_water och2ch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-154.601557933; Eh
	30-Sep-2021	/Water/EG_LG_water oTf_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-961.824675959; Eh
	30-Sep-2021	/Water/EG_LG_water oh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-75.9717581496; Eh
	30-Sep-2021	/Water/ch3-EG_LG_water ch3c6h5_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-271.635357049; Eh
	30-Sep-2021	/Water/EG_LG_water sch2ch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-477.586295063; Eh
	30-Sep-2021	/Water/EG_LG_water sh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-398.953092371; Eh
	30-Sep-2021	/Water/EG_LG_water ph2_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-342.672138642; Eh

Results 3511-3520 of 12842 (Search time: 0.004 seconds).