ioChem-BD Browse - Universitat Rovira i Virgili: Search

Search

previous
1
...
173
174
175
176
177
178
179
...
284
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-May-2025	ipInt4ON_triplet	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D) GENECP	-2394.65693733; Eh
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-CH2CH2CH3-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1267.79574473; eV
	31-Mar-2025	/P2W15Mo3_XII Mo1H_sing	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-6579.34254095; Eh
	12-Nov-2024	/Pt4-C3N4 Pt4-C3N4-CH2CH2CH3-C2_(H_migration)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-550.03721737; eV
	12-Nov-2024	/Pt4-C3N4 Pt4-C3N4-C3H8-TS1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-548.89196616; eV
	12-Nov-2024	/Pt1-C3N4 Pt1-C3N4-C3H8-Phy	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-535.40433229; eV
	12-Nov-2024	/Pt1-C3N4 Pt1-C3N4-TSA-B	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-477.37646464; eV
	29-Oct-2025	/S9/S9_opt s9_ts2o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-4005.40155354; Eh
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-CH2CH2CH3-C1_(H_migration)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1267.74897749; eV
	17-Jul-2025	/Pt5-Al2O3 Pt5-Al2O3-CH2CH2CH3-C2_(H_migration)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-1267.80653490; eV

Results 1751-1760 of 2835 (Search time: 0.001 seconds).