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Browsing by Author Lledó, Agustí

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
10-Feb-2019	I3_AdCN	Lledó, Agustí	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RPM6	-	-
10-Feb-2019	I4_AdCN	Lledó, Agustí	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RPM6	-	-
10-Feb-2019	K_AdCN	Lledó, Agustí	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RPM6	-	-
25-Oct-2023	/PathA A1	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-3522.63728807; Eh
25-Oct-2023	/PathA A2	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-3409.32724192; Eh
25-Oct-2023	/PathA A3	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-3487.87518852; Eh
25-Oct-2023	/PathA A4	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-3487.86619544; Eh
25-Oct-2023	/PathA A5	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-3601.18511623; Eh
25-Oct-2023	/PathA A6	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-3601.18156990; Eh
25-Oct-2023	/PathA A7	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-3714.47109085; Eh
25-Oct-2023	/PathA A8	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-3714.50449946; Eh
25-Oct-2023	/PathA C2H2	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-77.2660200356; Eh
25-Oct-2023	/PathA C2H4	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-78.5144755281; Eh
25-Oct-2023	/PathA CO	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-113.260466282; Eh
25-Oct-2023	/PathA Co2CO8	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-3671.90365769; Eh
25-Oct-2023	/PathA TSA3A4	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RM06	CC-PVDZ	-3487.85447890; Eh
25-Oct-2023	/PathA TSA5A6	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RM06	CC-PVDZ	-3601.17095265; Eh
25-Oct-2023	/PathA TSA7A8	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RM06	CC-PVDZ	-3714.45945011; Eh
25-Oct-2023	/PathB B4	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-3487.88706156; Eh
25-Oct-2023	/PathB B5	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-3487.88329336; Eh

Showing results 41 to 60 of 85 < previous next >