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Showing results 61 to 80 of 199 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
27-Feb-2024	H2	diaz, alex	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVDZ	-1.17360209844; 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
15-Dec-2021	int(2Aendo)-oss	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ	-1769.7641779; Eh
15-Dec-2021	int(2Aexo)-oss	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ	-1769.7628332; Eh
27-Feb-2024	NEt3	diaz, alex	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVDZ	-292.436234429; 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
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

Showing results 61 to 80 of 199 < previous next >