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Showing results 41 to 60 of 199 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
27-Feb-2024	C1	diaz, alex	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-2767.79457540; Eh
22-Oct-2020	C60	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM062X	CC-PVTZ	-2286.1876382; Eh
22-Oct-2020	C60	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM062X	CC-PVTZ	-2286.1876382; Eh
22-Oct-2020	C60	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM062X	CC-PVTZ	-2286.1876382; Eh
22-Oct-2020	C70	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM062X	CC-PVTZ	-2667.3123052; Eh
22-Oct-2020	C70	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM062X	CC-PVTZ	-2667.3123052; Eh
22-Oct-2020	C70	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM062X	CC-PVTZ	-2667.3123052; Eh
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
15-Dec-2021	cHT	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ	-884.8796806; Eh
15-Dec-2021	cHT_anion_npa	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ	-884.9289027; Eh
15-Dec-2021	cHT_cation_npa	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	CC-PVTZ	-884.6521004; Eh
15-Dec-2021	cHT_npa	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ	-884.8796806; Eh
22-Oct-2020	DIENE	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM062X	CC-PVTZ	-1185.1069132; Eh
22-Oct-2020	DIENE	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM062X	CC-PVTZ	-1185.1069132; Eh
22-Oct-2020	DIENE	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM062X	CC-PVTZ	-1185.1069132; Eh

Showing results 41 to 60 of 199 < previous next >