ioChem-BD Browse - Universitat Rovira i Virgili: Search

Search

previous
1
...
140
141
142
143
144
145
146
...
284
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Nov-2024	/Pt4-C3N4 Pt4-C3N4-CHCHCH3-TS2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-541.07907143; eV
	12-Nov-2024	/Pt1-C3N4 Pt1-C3N4-CHCHCH3-TS1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-526.42984732; eV
	9-Sep-2024	/Mecanism_Fig_1 TS_II-IV	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	SDD 6-31G(D,P) GENECP	-2772.39721112; Eh
	9-Sep-2024	/Mecanism_Fig_1 TS_VII-VIII	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GENECP	-2448.01217042; Eh
	9-Sep-2024	/Mecanism_Fig_1 TS_V-VI	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GENECP	-2772.40594491; Eh
	9-Sep-2024	NFSI-K	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-2214.90011040; Eh
	9-Sep-2024	NFSI	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-1714.63168024; Eh
	13-May-2025	TS3-4N_triplet	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) GENECP	-2315.98465349; Eh
	18-Dec-2025	mo6-o17-Obridge	Masip, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP GEN	-1915.10774451; Eh
	31-Mar-2025	/P2W15Mo3_XII Mo3H_sept	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-6579.35319177; Eh

Results 1421-1430 of 2835 (Search time: 0.001 seconds).