ioChem-BD Browse - Universitat Rovira i Virgili: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
31-Mar-2025	/P2W15Mo3_VIII P2W15Mo3_VIII_2_Wbelt-O(H)-Wbelt	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-6576.52492216; Eh
31-Mar-2025	/P2W15Mo3_XII Mo1H_trip	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-6579.35530438; Eh
31-Mar-2025	/P2W15Mo3_XII Mo2H_2_quin	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-6579.33944927; Eh
31-Mar-2025	/CASSCF_Calculations_on_XII_reduced_species Mo3H_Trip_CASSCF_12_12	Puiggalí I Jou, Jordi	Molcas; 23.10	Single point	CASSCF	LANL2DZ 6-31G	-
31-Mar-2025	/P2W15Mo3_X P2W15Mo3_X_Mo-O(H)-Mo_3Mo-O(H)-Wbelt_Wcap-O(H)-Wbelt_trip_10e	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-6578.18187037; Eh
31-Mar-2025	/P2W15Mo3_XII Mo2H_2_sing	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-6579.33033745; Eh

Results 2541-2546 of 2546 (Search time: 0.001 seconds).