ioChem-BD Browse - Universitat Rovira i Virgili: Search

Search

previous
1
...
175
176
177
178
179
180
181
...
284
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-Mar-2025	/P2W15Mo3_X P2W15Mo3_X_2Mo-O(H)-Wbelt_3Wcap-O(H)-Wbelt_quin_10e	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-6578.17738411; Eh
	12-Nov-2024	/Pt3-Sn-C3N4 Pt3-Sn-C3N4-CH2CH2CH3-TS1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-550.32690910; eV
	12-Nov-2024	/Pt4-C3N4 Pt4-C3N4-CH2CH2CH3-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-549.10705884; eV
	12-Nov-2024	/Pt4-C3N4 Pt4-C3N4-CH2CH2CH3-C2	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-549.09242135; eV
	12-Nov-2024	/Pt1-C3N4 Pt1-C3N4-TSA-C	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-477.49897350; eV
	12-Nov-2024	/Pt1-C3N4 Pt1-C3N4-C	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-477.58197408; eV
	29-Oct-2025	/S9/S9_opt s9_ts5oa	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-4005.46855672; Eh
	29-Oct-2025	/S9/S9_opt s9_ts1o_2	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-4005.39753008; Eh
	27-Aug-2025	/Mechanism_A fig1_intII_h2	Nuñez Rapan, Gonzalo Dario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G++(D,P) GENECP	-458.469433356; Eh
	12-Nov-2024	/Pt3-Sn-C3N4 Pt3-Sn-C3N4-C3H8-C1	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-550.31834636; eV

Results 1771-1780 of 2835 (Search time: 0.001 seconds).