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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-Oct-2019	I1_66_SOS	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	-	-2785.23889656; Eh
3-Oct-2019	I1_66_TRIPLET	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	-	-2785.24164119; Eh
10-Feb-2019	I1__AdCN	Lledó, Agustí	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RPM6	-	-
12-Dec-2023	I2	Borowski, Tomasz	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-413.7969029; Eh
3-Oct-2019	I2_55_Singlet_Open_Shell	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	-	-2785.25534942; Eh
3-Oct-2019	I2_55_TRIPLET	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	-	-2785.25534654; Eh
3-Oct-2019	I2_56d_SOS	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	-	-2785.24059501; Eh
3-Oct-2019	I2_56d_TRIPLET	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	-	-2785.24094107; Eh
3-Oct-2019	I2_66_SOS	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	-	-2785.21968225; Eh
3-Oct-2019	I2_66_TRIPLET	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	-	-2785.22065252; Eh
10-Feb-2019	I2_AdCN	Lledó, Agustí	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RPM6	-	-
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	-	-
15-Dec-2021	IId_pytacn	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	6-31G(D)	-2257.7233877; Eh
15-Dec-2021	IIId_mecp	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	6-31G(D)	-2488.8132836; Eh
15-Dec-2021	IIId_pytacn	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	6-31G(D)	-2257.7312427; Eh
15-Dec-2021	IIq_mecp	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	6-31G(D)	-2488.8308333; 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-Jul-2021	Int1	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RM06L	CC-PVTZ	-2251.837498; Eh

Showing results 2455 to 2474 of 5241 < previous next >