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

Search

previous
1
...
1128
1129
1130
1131
1132
1133
1134
...
1295
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Sep-2023	pdph3-H2eta1_vacuum	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB3LYP	6-31+G SDD GENECP*	-472.266871641; Eh
	13-Sep-2023	incl2_H2eta1_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-923.3424816; Eh
	26-Feb-2024	ptph32_water	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G SDD GENECP*	-2192.51909533; Eh
	26-Feb-2024	pdme32_water	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G SDD GENECP*	-1050.32574134; Eh
	26-Feb-2024	ptme32_water	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G SDD GENECP*	-1041.80992133; Eh
	26-Feb-2024	ch3nch_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-133.183353467; Eh
	14-May-2026	/MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Ru/topm topm	George, Gibu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-516.76483970; eV
	14-May-2026	/MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Ru/topc topc	George, Gibu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-515.96640389; eV
	26-Feb-2024	rh_complex_water	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G SDD GENECP*	-1213.74556578; Eh
	26-Feb-2024	aupme3ch31	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G SDD GENECP*	-636.913050861; Eh

Results 11301-11310 of 12948 (Search time: 0.009 seconds).