ioChem-BD Browse - Universitat Rovira i Virgili: Search

Search

previous
1
...
214
215
216
217
218
219
220
...
258
next

Collection hits:

Collection Name
Cycloaddition of cyclopropenones with S8

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	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-491.83486168; eV
	12-Nov-2024	/Pt4-C3N4 Pt4-C3N4-C3H6-TS_(π_adsorption)	Pan, Jie	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Improved Dimer Method	DFT	-	-541.15114255; eV
	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
	31-Mar-2025	/P2W15Mo3_X P2W15Mo3_X_2Mo-O(H)-Mo_3Mo-O(H)-Wbelt_trip_10e	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-6578.17132745; Eh
	31-Mar-2025	/P2W15Mo3_VIII P2W15Mo3_VIII_Mo-O(H)-Wbelt_Wbelt-O(H)-Wbelt	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-6576.53679390; Eh
	31-Mar-2025	/P2W15Mo3_VIII P2W15Mo3_VIII_Mo-O(H)-Mo_Mo-O(H)-Wbelt	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-6576.53002443; Eh
	31-Mar-2025	/P2W15Mo3_VIII P2W15Mo3_VIII_2Mo-O(H)-Wbelt	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-6576.54175237; Eh
	31-Mar-2025	/TD-DFT_Calculations Mo0H_Trip_TD-DFT	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP; TD-FC	LANL2DZ 6-31G(D,P) GEN	-6579.3306725; Eh
	31-Mar-2025	/P2W15Mo3_XII Mo0H_sept	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-6579.30762591; Eh

Results 2161-2170 of 2578 (Search time: 0.001 seconds).