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Showing results 2091 to 2110 of 4467 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
19-Oct-2022	hno3	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RHF	AUG-CC-PVDZ	-279.4916097; Eh
13-Feb-2023	hno3	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RHF	AUG-CC-PVDZ	-279.4916097; Eh
23-Apr-2022	host_molecule_(D)	Iglesias-Reguant, Alex	Gaussian; 16; EM64L-G16RevC.01	Single point Structure	-	AUG-CC-PVDZ GEN	-1320.15124474; Eh
12-Dec-2023	I1	Borowski, Tomasz	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-413.0857213; Eh
3-Oct-2019	I1_55_SOS	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	-	-2785.24144297; Eh
3-Oct-2019	I1_55_Triplet	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	-	-2785.24377038; Eh
3-Oct-2019	I1_56d_SOS	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	-	-2785.23964694; Eh
3-Oct-2019	I1_56d_TRIPLET	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	-	-2785.24241478; Eh
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	-	-

Showing results 2091 to 2110 of 4467 < previous next >