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Browsing by Author Lledó, Agustí

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Showing results 61 to 80 of 85 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
25-Oct-2023	/PathB B6	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-3714.48042911; Eh
25-Oct-2023	/PathB B7	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-3714.47513545; Eh
25-Oct-2023	/PathB TSA4B4	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RM06	CC-PVDZ	-3487.86381304; Eh
25-Oct-2023	/PathB TSB4B5	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RM06	CC-PVDZ	-3487.86797896; Eh
25-Oct-2023	/PathB TSB6B7	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RM06	CC-PVDZ	-3714.47295750; Eh
25-Oct-2023	/PathC C4	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-3487.89198879; Eh
25-Oct-2023	/PathC C5	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-3487.88344952; Eh
25-Oct-2023	/PathC TSA4C4	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RM06	CC-PVDZ	-3487.85960919; Eh
25-Oct-2023	/PathC TSC4C5	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RM06	CC-PVDZ	-3487.86546197; Eh
12-Dec-2022	SC5OMeB_4CHCl3	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	-	ZDO	-0.955296873082; Eh
12-Dec-2022	SC5OMeB_MD	Lledó, Agustí	Amber; 20	Molecular Dynamics	-	-	-0.7012501344; Eh
12-Dec-2022	SC5OMeB_RNaphth	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	-	ZDO	-0.585157536596; Eh
12-Dec-2022	SC5OMeB_RNaphth_MD	Lledó, Agustí	Amber; 20	Molecular Dynamics	-	-	-0.6314864697599999; Eh
12-Dec-2022	SC5OMeB_ScPr	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	-	ZDO	-0.623107508040; Eh
12-Dec-2022	SC5OMeB_ScPr_MD	Lledó, Agustí	Amber; 20	Molecular Dynamics	-	-	-0.72308627904; Eh
2-Aug-2023	tBuPh_C5_OH_MeOH	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DGDZVP	-5092.81932019; Eh
2-Aug-2023	tBuPh_C5_OH_MeOH_C60	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	-	VSTO-6G	-
2-Aug-2023	tBuPh_C5_OH_MeOH_C70	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-
25-Oct-2023	/TPP A1	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-4445.14534765; Eh
25-Oct-2023	/TPP A2	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-4331.83354702; Eh

Showing results 61 to 80 of 85 < previous next >