ioChem-BD Browse - Universitat Rovira i Virgili: Search

Search

previous
1
...
154
155
156
157
158
159
160
...
284
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Sep-2024	/Mecanism_Fig_2 TS_III-2a_	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	SDD 6-31G(D,P) GENECP	-1992.95105680; Eh
	9-Sep-2024	/Mecanism_Fig_1 Int_II	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-458.419831314; Eh
	13-May-2025	eInt4N_triplet	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) GENECP	-2355.32444527; Eh
	18-Dec-2025	mo6-h2o-Oterminal	Masip, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP GEN	-1915.10565883; Eh
	18-Dec-2025	mo6-o17-Obridge	Masip, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	DEF2SVP GEN	-1991.49023165; Eh
	18-Dec-2025	I3-Obridge	Masip, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP GEN	-1991.46836634; Eh
	14-Oct-2024	/Cu_Metal/Cu_111 H2O_ads	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-261.45603936; eV
	20-Mar-2025	/MechanismA_Bromide THF(2)KBr	Bru, Gerard	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-31G(D,P) GENECP	-506.259615789; Eh
	14-Oct-2024	/Cu_Metal/Cu_111 O_ads	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-253.35933092; eV
	14-Oct-2024	/Cu_Metal/Cu_111 OH_ads	Bru, Gerard	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-257.71054923; eV

Results 1561-1570 of 2835 (Search time: 0.001 seconds).