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Showing results 80 to 99 of 199 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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
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
27-Feb-2024	PPh3	diaz, alex	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVDZ	-1036.38610875; Eh
22-Oct-2020	PRODUCT_C60	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM062X	CC-PVTZ	-3471.3511626; Eh
22-Oct-2020	PRODUCT_C60	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM062X	CC-PVTZ	-3471.3511626; Eh

Showing results 80 to 99 of 199 < previous next >