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Browsing by Author Puiggalí I Jou, Jordi

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
18-May-2023	H2O3	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GEN	-226.688849420; Eh
18-May-2023	Hydroperoxyl_radical	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D,P) GEN	-150.906689120; Eh
18-May-2023	O2	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D,P) GEN	-150.316689250; Eh
18-May-2023	OH_radical	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D,P) GEN	-75.7313803648; Eh
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_VIII P2W15Mo3_VIII_2_Wcap-O(H)-Wbelt	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-6576.53629893; Eh
31-Mar-2025	/P2W15Mo3_VIII P2W15Mo3_VIII_2_Wcap-O(H)-Wbelt_trip	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-6576.52492900; 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	/P2W15Mo3_VIII P2W15Mo3_VIII_2Mo-O(H)-Wbelt_quin	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	-	LANL2DZ 6-31G(D,P)	-6576.51886990; Eh
31-Mar-2025	/P2W15Mo3_VIII P2W15Mo3_VIII_2Mo-O(H)-Wbelt_trip	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-6576.53917149; 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_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)-Wbelt_Wbelt-O(H)-Wbelt_trip	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-6576.53072507; Eh
31-Mar-2025	/P2W15Mo3_VIII P2W15Mo3_VIII_Mo-O(H)-Wbelt_Wcap-O(H)-Wbelt	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-6576.54119417; Eh
31-Mar-2025	/P2W15Mo3_VIII P2W15Mo3_VIII_Mo-O(H)-Wbelt_Wcap-O(H)-Wbelt_trip	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-6576.53285140; Eh
31-Mar-2025	/P2W15Mo3_X P2W15Mo3_X_2Mo-O(H)-Mo_3Mo-O(H)-Wbelt_sing_10e	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-6578.16621275; 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_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)-Wbelt_3Wcap-O(H)-Wbelt_sing_10e	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-6578.17511818; Eh
31-Mar-2025	/P2W15Mo3_X P2W15Mo3_X_2Mo-O(H)-Wbelt_3Wcap-O(H)-Wbelt_trip_10e	Puiggalí I Jou, Jordi	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-6578.17046091; Eh

Showing results 41 to 60 of 150 < previous next >