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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
25-Oct-2023	/CF3PYP A1	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-6514.99428794; Eh
25-Oct-2023	/CF3PYP A2	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-6401.68396609; Eh
25-Oct-2023	/CF3PYP A3	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-6480.23237845; Eh
25-Oct-2023	/CF3PYP A4	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-6480.22453184; Eh
25-Oct-2023	/CF3PYP CF3PYP	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-3105.61681188; Eh
25-Oct-2023	/CF3PYP TSA3A4	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RM06	CC-PVDZ	-6480.21050897; Eh
25-Oct-2023	/HFIPP A1	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-6117.70693980; Eh
25-Oct-2023	/HFIPP A2	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-6004.39510014; Eh
25-Oct-2023	/HFIPP A3	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-6082.94476101; Eh
25-Oct-2023	/HFIPP A4	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-6082.94434623; Eh
25-Oct-2023	/HFIPP HFIPP	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06	CC-PVDZ	-2708.32362056; Eh
25-Oct-2023	/HFIPP TSA3A4	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RM06	CC-PVDZ	-6082.92575633; Eh
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

Showing results 1 to 20 of 44 next >