ioChem-BD Browse - Universitat Rovira i Virgili: Search

Search

previous
1
...
135
136
137
138
139
140
141
...
284
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-Mar-2024	3	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-1342.86899793; Eh
	11-Mar-2024	4	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-1342.94248630; Eh
	11-Mar-2024	hteoa_cation	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GEN	-518.578893551; Eh
	11-Mar-2024	teoa	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GEN	-518.095253338; Eh
	31-Mar-2025	/P2W15Mo3_XII Mo0H_trip	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-6579.37564683; Eh
	29-Oct-2025	/SF/SF_sp f_1int1o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-919.9336783; Eh
	1-Mar-2024	/Gas_phase CO2(g)-10deg	Strugovshchikov, Evgenii	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-22.91780751; eV
	1-Mar-2024	/Gas_phase CO2(g)-30deg	Strugovshchikov, Evgenii	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-22.34584349; eV
	11-Mar-2024	Li2-4	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-1358.00437267; Eh
	11-Mar-2024	Li2-3	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-1357.88234111; Eh

Results 1371-1380 of 2835 (Search time: 0.001 seconds).