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Showing results 1 to 20 of 83 next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
15-Dec-2021	2g_(from_endo)	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ	-1769.8159023; Eh
15-Dec-2021	2g_(from_exo)	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ	-1769.8159023; Eh
3-Oct-2019	C68_TRIPLET	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	-	-2591.11753126; 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
3-Oct-2019	CYCLOPENTADIENE	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RB3LYP	-	-194.115117243; 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
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

Showing results 1 to 20 of 83 next >